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ATOMISTIC SPIN DYNAMICS
 Atomistic Spin Dynamics
Foundations and Applications

Olle Eriksson
Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala,
Sweden

Anders Bergman
Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala,
Sweden

Lars Bergqvist
Department of Materials and Nano Physics, KTH Royal Institute of Technology,
Electrum 229, SE-164 40 Kista, Sweden

Johan Hellsvik
Department of Materials and Nano Physics, KTH Royal Institute of Technology,
Electrum 229, SE-164 40 Kista, Sweden

3
 3
Great Clarendon Street, Oxford, OX2 6DP,
United Kingdom
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© Olle Eriksson, Anders Bergman, Lars Bergqvist, Johan Hellsvik 2017
The moral rights of the authors have been asserted
First Edition published in 2017
Impression: 1
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contained in any third party website referenced in this work.
Preface

The purpose of this book is to provide a theoretical foundation and an understanding of

atomistic spin dynamics and to give examples of where the atomistic Landau–Lifshitz–
Gilbert equation can and should be used. The choice of an atomistic description of
magnetization dynamics, instead of using a continuous vector field, as is done in micro-
magnetic simulations, has several advantages. First, as argued in this book, the building
block of materials is the atom, and hence a description of magnetism in an atomistic
way is very natural and allows for an interpretation of experimental results in a deeper
and clearer way. This description also allows for calculations, from first principles, of all
parameters needed to perform the spin dynamics simulations, without using experimen-
tal results as input to the simulations. In addition, atomistic spin dynamics simulations
experience no problems with treating anti ferromagnets or ferri magnets. The contents
presented in this book involve a description of density functional theory both from a fun-
damental viewpoint as well as a practical one, with several examples of how this theory
can be used for the evaluation of ground-state properties like spin and orbital moments,
magnetic form factors, magnetic anisotropy, Heisenberg exchange parameters, and the
Gilbert damping parameter. This book also outlines how interatomic exchange inter-
actions are relevant for the effective field used in the temporal evolution of atomistic
spins. The equation of motion for atomistic spin dynamics is derived, starting from the
quantum mechanical equation of motion of the spin operator. It is shown that this leads
to the atomistic Landau–Lifshitz–Gilbert equation, provided a Born–Oppenheimer-like
approximation is made, where the motion of atomic spins is considered slower than that
of the electrons. It is also described how finite temperature effects may enter the theory
of atomistic spin dynamics, via Langevin dynamics. Details of the practical implemen-
tation of the resulting stochastic differential equation are provided, and several examples
illustrating the accuracy and importance of this method are given. Examples are given
of how atomistic spin dynamics reproduce experimental data for magnon dispersion of
bulk and thin film systems, the damping parameter, the formation of skyrmionic states,
all-thermal switching motion, and ultrafast magnetization measurements.
On a historical note, early and seminal steps were taken by Antropov et al. (1995,
1996) and by Stocks et al. (1998). There were also independent developments by Nowak
et al. (2005) and Kazantseva et al. (2008), as reviewed by Evans et al. (2014) and Sku-
bic et al. (2008). The results presented in this book reliy on the initial methodology, and
subsequent improvements, of the UppASD method presented by Skubic et al. (2008).
Among more recently developed methods for solving the atomistic spin dynamics prob-
lem, one may note the method developed by Thonig (2013). It is also noteworthy that
other textbooks covering modern magnetization dynamics have been published (see e.g.
Stöhr and Siegmann, 2006; Bertotti et al., 2009).
Acknowledgements

We would like to acknowledge fruitful discussions and a great collaboration with the
following colleagues (in alphabetical order):

I. A. Abrikosov, B. Alling, G. Andersson, Y. Andersson, V. Antropov, P. Bessarab,

S. Blügel, N. Bondarenko, A. Burlamaquie-Klautau, J. Chico, R. Chimata, M. Costa,
R. de Almeida, I. di Marco, P. H. Dederichs, E. Delczeg, A. Delin, H. Ebert,
A. Edström, S. Engblom, C. Etz, N. Fejes, J. Fransson, L. Genovese, A. Grechnev,
O. Grånäs, J. Henk, B. Hjörvarsson, D. Iuşan, A. Jacobsson, B. Johansson, K. Kádas,
O. Karis, M. I. Katsnelson, A. Kimel, A. Kirilyuk, R. Knut, K. Koumpouras, G. Kreiss,
J. Kudrnovský, Y. Kvashnin, A. I. Lichtenstein, J. Lorenzana, S. Mankovsky, D. Meier,
J. H. Mentink, K. Modin, P. Nordblad, L. Nordström, T. Nystrand, P. Oppeneer, F. Pan,
S. Panda, M. Pereiro, S. Picozzi, M. Poluektov, Th. Rasing, D. Rodriques, J. Rusz,
B. Sanyal, B. Skubic, A. Stroppa, P. Svedlindh, A. Szilva, L. Szunyogh, A. Taroni,
D. Thonig, P. Thunström, I. Turek, L. Udvardi, L. Vitos, J. Werpers, J. M. Wills,
D. Yudin, and J. Åkerman

The authors also acknowledge support from the Swedish Research Council (VR),
eSSENCE, the Swedish e-Science Research Centre (SeRC), the Knut and Alice
Wallenberg (KAW) Foundation (grants 2012.0031 and 2013.0020), and the Göran
Gustafsson Foundation (GGS).
Contents

Part 1 Density Functional Theory and its Applications to Magnetism

1 Density Functional Theory 3
1.1 Background of the many-electron problem 3
1.2 The Hartree–Fock theory 4
1.3 The Hohenberg–Kohn theorems 6
1.4 The Kohn–Sham equation 9
1.5 Non-collinear magnetism, and time-dependent density functional theory 14
2 Aspects of the Solid State 17
2.1 Crystal systems and space groups 17
2.2 The Born–von Karman boundary condition, and Bloch waves 18
2.3 A variational procedure to obtain eigenvalues 20
2.4 Density of states 24
2.5 Relativistic effects 25
2.6 Green’s function formalism, Heisenberg exchange, and a
multiscale approach to spin dynamics 29
3 Applications of Density Functional Theory 33
3.1 Cohesive and structural properties 33
3.2 Spin and orbital moments, and the magnetic form factor 40
3.3 Magnetic anisotropy energy 44
3.4 Heisenberg exchange parameters 47
3.5 Non-collinear magnets 49

Part 2 Equation of Motion for Atomistic Spin Dynamics

4 The Atomistic Spin Dynamics Equation of Motion 55
4.1 A few introductory comments 55
4.2 Spin dynamics from first principles 56
4.3 Equations of motion for the spin and charge densities 57
4.4 Local coordinate systems and the adiabatic approximation 59
4.5 The atomic moment approximation and constraining field 62
4.6 Damping motion and relaxation 64
4.7 The relation between the Landau–Lifshitz and the Landau–
Lifshitz–Gilbert equations 67
4.8 The magnetic Hamiltonian 69
viii Contents

5 Spin Dynamics at Finite Temperature 73

5.1 Langevin dynamics 73
5.2 Stochastic differential equations 76
5.3 Finite difference approximations to stochastic differential
equations and the choice of stochastic calculus 78
5.4 Fluctuation–dissipation relations for the stochastic Landau–
Lifshitz equation 79
5.4.1 The stochastic Landau–Lifshitz equation in the form of
the Langevin equation 80
5.4.2 The Fokker–Planck equation 80
5.4.3 Fluctuation–dissipation relations with quantum
corrections 83
5.5 Conservation properties of the Landau–Lifshitz equation 83
5.6 Finite temperature exchange 86
5.7 Some final comments 88
6 The Damping Term, from First Principles 89
6.1 Background 89
6.2 The breathing Fermi surface 90
6.3 The torque correlation model 93
6.4 The linear response formulation 96
6.5 Inclusion of disorder and temperature effects 98
6.6 Symmetry analysis of the damping tensor 102
7 Implementation 104
7.1 UppASD 104
7.2 The effective magnetic field 105
7.2.1 Neighbour lists 105
7.2.2 Contributions to the effective field 107
7.3 Spin-transfer torque 108
7.4 Numerical integration of the Landau–Lifshitz and stochastic
Landau–Lifshitz equations 109
7.4.1 Properties of integrators 110
7.4.2 Overview of stochastic Landau–Lifshitz integrators 111
7.4.3 The dimensionless and normalized SLLG equation 112
7.4.4 Heun with projection 114
7.4.5 The geometric Depondt–Mertens method 115
7.4.6 The IMP method 116
7.4.7 The McLachlan–Modin–Verdier SMP method 117
7.4.8 Mentink’s SIB method 118
7.4.9 Comparison of solvers 119
7.4.10 Random number generation, and statistics 119
 Contents ix

7.5 Extraction of observables 121

7.5.1 Trajectory-based observables 121
7.5.2 Correlation functions 123
7.5.3 Correlation functions and Fourier transforms 126
7.5.4 Sampling, averaging, and post-processing 127
7.5.5 Thermodynamic observables 128
7.6 Aspects of efficiency and optimization 129
7.7 Parallelization approaches 131
7.7.1 Shared memory parallelization 131
7.7.2 Distributed memory parallelization 132
7.7.3 GPU parallelization 135

Part 3 Applications
8 Ferromagnetic Resonance 139
8.1 Experimental set-up and demagnetization field 139
8.2 Kittel equations 141
8.2.1 Damping and anisotropy ignored 141
8.2.2 Including anisotropy 143
8.2.3 Full treatment including damping 143
8.3 The Smit–Suhl equation 151
8.4 Spin wave resonance 153
9 Magnons 154
9.1 Spin excitations in solids 154
9.2 Experimental methods 158
9.3 Adiabatic magnon spectra and the frozen magnon method 160
9.4 Dynamical magnetic susceptibility 167
9.5 Surface magnons from atomistic spin dynamics 169
9.5.1 Thin films of Co on Cu substrates 170
9.5.2 A comparison of approaches 175
9.5.3 Fe on Cu(001) 175
9.5.4 Fe on Ir(001) 177
9.5.5 Fe on W(110) 178
9.6 Relativistic effects 181
9.7 Magnon lifetimes 182
10 Skyrmions 185
10.1 Background 185
10.2 Magnetism and topology 186
10.3 Magnetic skyrmions 187
10.4 Theoretical prediction and experimental identification 188
10.5 Dimensionality and stability 190
x Contents

10.6 From lattices to individual skyrmions 193

10.7 Magnetization dynamics and modelling 194
11 Ultrafast Switching Dynamics 198
11.1 Background 198
11.2 Energy barriers, domains, and domain walls 200
11.3 Macrospin switching 202
11.4 Internal-field-assisted switching 203
11.5 Inertia-like switching 205
11.6 Domain wall motion 207
11.7 Ultrafast demagnetization: face-centred cubic Ni as an example 208
11.8 The three-temperature model 210
11.9 All-optical magnetization reversal 212

Part 4 Conclusions and Outlook

12 Outlook on Magnetization Dynamics 219
12.1 Hierarchy of time scales and length scales 219
12.2 Non-locality in space and time 221
12.3 Exchange–correlation potentials 222
12.4 Time-dependent density functional theory,
and optimal control theory 224
12.5 Adiabatic ab initio atomistic spin dynamics 225
12.6 Longitudinal spin fluctuations in atomistic spin dynamics 225
12.7 A multiscale approach to atomistic spin dynamics 226
12.8 Combined spin–lattice simulations 228
12.9 Conclusions 229

References 231
Index 253
Part 1
Density Functional Theory
and its Applications
to Magnetism

Density functional theory (DFT) has been an invaluable tool for understanding and
analysing the magnetism of materials. In the three introductory chapters forming Part
1, we review the most central and important features of this theory and give examples
of magnetic properties that are accessible with this theory. We start this description with
the well-established Hartree–Fock theory, to demonstrate the principal mechanism of
intra-atomic spin pairing. The master equation of DFT, the so-called Kohn–Sham equa-
tion, is derived, and we show how it can be used for spin polarized calculations of spin
and orbital moments, for magnetic form factors, for magnetic anisotropy, and for inter
atomic (Heisenberg) exchange parameters. We also describe special considerations of
this equation when applied to the solid state. We cover both translational and rotational
symmetries, as well as complications that emerge when spin–orbit coupling is included
in the calculations. Also outlined in Part 1 of this book is how concepts from DFT
can be used for a multiscale approach to atomistic spin dynamics simulations. Hence,
Part 1 shows how DFT calculations of only a few atoms can be used to enable simula-
tions of billions of atomic spins. Throughout these three chapters, theoretical results are
compared to existing experimental data, and the level of agreement between theory and
observation is discussed.
1
Density Functional Theory

Density functional theory has been established as a very practical platform for model-
ling, from first principles, the electronic, optical, mechanical, cohesive, magnetic, and
structural properties of materials. Starting from the Schrödinger equation for the many-
body system of electrons and nuclei, an effective theory has been developed allowing for
material-specific and parameter-free simulations of non-magnetic as well as magnetic
materials. In this chapter, an introduction will be given to density functional theory, the
Hohenberg–Kohn theorems, the Kohn–Sham equation, and the formalism for how to
deal with spin polarization and non-collinear magnetism.

1.1 Background of the many-electron problem

The basic problem in calculating the electronic structure and related properties of a ma-
terial concerns how to deal mathematically with the interactions of a very large number
of particles. To be more detailed, the Hamiltonian, in the non-relativistic case, can be
written in terms of coordinates of electrons and nuclei and their kinetic energy in the
following way:

h̄2  ∇I2 1  1 ZI ZJ e2 h̄2  2

Ĥ = – + – ∇i
2 MI 2 4π0 |RI – RJ | 2m
I I  =J i

1 1 e 2  1 ZI e 2
+ – , (1.1)
2 i=j
4π0 |ri – rj | i,I
4π0 |ri – RI |

where the indices i, j denote electrons; I, J are for atomic nuclei; and the masses are
denoted MI for nuclei, and m for electrons. Furthermore, RI and ri stand for nucleus and
electron coordinates, respectively, whereas ZI denotes atomic number. In the following,
we will adopt Hartree atomic units, that is, e = m = h̄ = 4π0 = 1. Since nuclei are
much heavier than electrons, one may adopt the Born–Oppenheimer approximation and
assume that the nuclei are fixed, while the electrons are dynamic objects. This allows,
one to deal with electron states separately from the atomic nuclei. Thus, we are left ’only’

Atomistic Spin Dynamics. Olle Eriksson, Anders Bergman, Lars Bergqvist, Johan Hellsvik. First Edition.
© Olle Eriksson, Anders Bergman, Lars Bergqvist, Johan Hellsvik 2017. First published in 2017 by Oxford University Press.
4 Density Functional Theory

with the description of the electron system, and the Hamiltonian acting on the electrons
is written as
1 2 1 1  ZI
Ĥ = – ∇i + – = T̂ + Ŵ + V̂ ext . (1.2)
2 2 |ri – rj | |ri – RI |
i i=j i,I

Here, T̂ is the kinetic energy operator of the electrons, Ŵ is the operator determining
the Coulomb energy of electron–electron interactions, and V̂ ext is the external poten-
tial accounting for the Coulomb interactions between the electrons and the nuclei. The
corresponding total energy E is the expectation value of Ĥ , that is
  
 
E =  Ĥ   = T + W + d 3r Vext (r)n(r), (1.3)

with T and W denoting the expectation values of the kinetic energy and electron–
electron interaction operators, respectively, and n(r) denoting the electron charge
density.

1.2 The Hartree–Fock theory

The Hartree–Fock theory, discussed in several textbooks, (e.g. in Atkins and Friedman,
2005), assumes that electrons interact in a mean field fashion; it follows from approxi-
mating the many-electron wave function  with a single Slater determinant constructed
from the single-particle wave function ψ in the following way:

1
(x1 , x2 , . . . , xi , . . . , xN ) = √ det[ψi (xj )], (1.4)
N
where x is a composite coordinate of space and spin of an electron, N is the num-
ber of electrons, and we have used a compact expression for the Slater determinant.
Forming the expectation value of the electron Hamiltonian with this approximate many-
electron wave function yields an expression of the total energy. Minimization of this
energy expression with respect to the single-particle wave functions that compose the
Slater determinant gives the Hartree–Fock equation:
⎛ ⎞
1  ψ ∗ 
(x )ψ j (x
)
⎝– ∇i2 + Vext (r) + dr
j ⎠ ψi (x)
2 |ri – rj |
i =j
 ψ∗ 
(x )ψ i (x 
)
dr
j
– ψj (x)δsi sj = i ψi (x), (1.5)
|ri – rj |
i=j

where Vext represents the electron–nucleus interaction. This equation is similar to the
Schrödinger equation for electrons that move in a potential and, in fact, the first two
 The Hartree–Fock theory 5

terms that follow the kinetic energy in Eqn (1.5) represent the effective potential that
an electron experiences because of its attractive interaction with the nucleus and its re-
pulsive interaction with all other electrons in the system (this interaction is referred to
as the Hartree term; Atkins and Friedman, 2005). The last term on the left-hand side
of Eqn (1.5) is referred to as the exchange interaction; it is active only if the spins of
electrons i and j are the same, and is hence a term that lowers the energy if as many
spins as possible have the same direction. This spin pairing (Jorgensen, 1962) is respon-
sible for the fact that most atoms of the Periodic Table have a ground-state electronic
configuration with a maximized number of parallel spins, provided that, the Pauli exclu-
sion principle is obeyed. This microscopic mechanism behind Hund’s first rule follows,
interestingly, from a Hamiltonian that has no spin-dependent terms in it, Eqn (1.2).
It is entirely quantum mechanical in nature and follows from the requirement that the
wave function  should be antisymmetric with respect to permutation of the coordin-
ates of any two electrons. Note that, in Eqn (1.5), we have explicitly kept electron i from

10 Lanthanides
Actinides
9

7
Spin-pairing energy (eV)

1 2 3 4 5 6 7 8 9 10 11 12 13 Figure 1.1 Spin-pairing energy of actinides

Number of f-electrons and lanthanides.
6 Density Functional Theory

interacting with itself, thus adopting a physically meaningful approach. If, however, we
allow for the summations in Eqn (1.5) to also include terms where i = j, we would not
introduce an error, since then the extra interaction in the Hartree term would be can-
celled exactly by the extra interaction of the exchange, or Fock, term. This is easily seen
by setting i = j in the subscript of the wave functions of Eqn (1.5). This is normally
described as the lack of self-interaction in the Hartree–Fock equation, and is relevant
when discussing approximations to density functional theory, as will be discussed in
Section 1.4. It should also be noted that the interactions in the Hartree–Fock equation
are non-local, meaning that they involve interactions over distances described by |ri – rj |.
In order to illustrate the strength of the spin-pairing energy as defined by Jorgensen
(1962), Fig. 1.1 shows the experimental values of the spin-pairing energy of lanthan-
ides and actinides for the f -shell (Nugent, 1970). Note that the energies involved can
be rather large, of the order of 10 eV. Hence, discussions of, for example, ultrafast de-
magnetization using intense laser pulses must take these strong intra-shell couplings into
consideration. It is also clear from the figure that spin pairing is slightly larger for the
lanthanide series than for the actinide series, because the 4f wave function is less ex-
tended in the lathanide series than in the actinide series and thus forces the electrons of
the 4f shell to occupy a smaller volume than those in the 5f shell do. For this reason, the
exchange energy is larger for the lanthanides than for the actinides, as may be seen from
Eqn (1.5).

1.3 The Hohenberg–Kohn theorems

Using the Hartree–Fock theory is a rather time-consuming approach, especially when
dealing with electronic structures of large systems and when dealing with solids. For this
reason, other approaches have been explored, where maybe the most successful one is
that provided by density functional theory (Hohenberg and Kohn, 1964; W. Kohn and
Sham, 1965). This theory allows the use of the charge density, n(r), and magnetization
density, m(r), of a system to be used as the key quantities that describe the ground-state
properties. In this way, one avoids having to work with a many-electron wave function.
Instead, one can resort to the single-electron theory of solids as is described in Sec-
tions 1.3 and 1.4. We give first, however, the foundation of density functional theory,
which is based on the following two theorems.

Theorem 1.1 The total energy of a system is a unique functional of the ground–state electron
density.

To demonstrate this, we consider the expectation value of Eqn (1.3). We evaluate the
ground-state many-body wave function gs (r1 , r2 , . . . , rN ) for N electrons and their
energy from the equation

Ĥ gs = Egs gs . (1.6)

The electron density of this ground-state can be calculated from

 The Hohenberg–Kohn theorems 7

N 

ngs (r) = d 3 ri | gs (r1 , r2 , . . . .rN ) |2 δ(r – ri ). (1.7)
i=1

We will now demonstrate that using two different external potentials in Eqn (1.3), for

example, Vext and Vext , gives rise to two different ground-state electron densities: ngs

and ngs , respectively. For simplicity, we consider first a non-spin polarized system, with

m = 0. To show this, we note first that, for the system with external potential Vext ,
we have
  
Ĥ gs = Egs gs . (1.8)

From the variational principles, it follows that

   
     
Egs = gs Ĥ  gs  < gs Ĥ  gs . (1.9)


To estimate the energy of the rightmost term of Eqn (1.9), we add and subtract Vext to
the expectation value so that
     
               
gs Ĥ  gs  = gs Ĥ + Vext – Vext  gs  = gs Ĥ + Vext – Vext  gs . (1.10)

This allows us to write

  
    
gs Ĥ  gs  = Egs + ngs (Vext – Vext

) d 3 r. (1.11)

Note that, in this expression, we have, for simplicity, omitted to write out the r-
dependence of the external potential and density. Combining Eqns (1.9) and (1.11)
yields the relationship


Egs < Egs + ngs (Vext – Vext

) d 3 r. (1.12)

We could start all over from Eqn (1.9) and, going to Eqn (1.11), arrive at an expression
similar to Eqn (1.12) but with all primed and unprimed symbols being interchanged,
that is, the following expression would also follow from the variational principle:

 
Egs < Egs + ngs (Vext – Vext ) d 3 r. (1.13)

If we now assume that ngs = ngs , an absurd relationship follows, since we can replace ngs
in Eqn (1.12) with ngs and then add Eqns (1.12) and (1.13) together to obtain
 
   
Egs + Egs < Egs + Egs + ngs (Vext – Vext ) d3r + ngs (Vext – Vext ) d 3 r, (1.14)
8 Density Functional Theory

V n

V´ n´

V-space n-space

Figure 1.2 Schematic figure showing the connection between

external potential (V -space) and ground-state density (n-space).

 
from which it would follow that Egs + Egs < Egs + Egs . This is clearly a result that is
incorrect. Since deriving it follows from the rules of quantum mechanics, plus one as-
sumption, we must conclude that this initial assumption was wrong, that is, that ngs and
ngs cannot be equal. Figure 1.2 shows a schematic of the relationship between external
potential and electron density, following the above analysis of density functional the-
ory. According to this figure, two different external potentials can never point to the
same ground-state density; they exclusively will identify unique and separate ground-
state densities. In addition, there are no points in n-space that cannot be reached from a
point in V -space. Mathematically, such mappings are called bijective.
So far in this discussion, we have made the derivation following the direction of the
arrows in Fig. 1.2, namely, starting from different potentials in V -space always results in
unique positions in n-space. In principle, it is possible to follow these arrows backwards,
starting from the ground state density and ending up in a unique spot of V -space, with
this spot uniquely establishing the external potential where this density came from. Since
the expressions for kinetic energy and electron–electron interaction are the same for any
system, it is the form of the external potential which makes the Hamiltonian unique and
hence specifies it. The arguments of density functional theory thus make the following
claim: knowing ngs implies we know which external potential was used in the Hamilton-
ian. This, in turn, specifies the full Hamiltonian and, from it, all states, even the excited
ones. Thus we establish electron density as a property which describes a system, and we
formally allow the use of electron density in place of a many-electron wave function. In
particular, we are now able to express the following functional relationship between the
ground-state energy of the Hamiltonian, and the ground-state electron density:

E[n(r)] = T [n(r)] + W [n(r)] + Vext [n(r)]. (1.15)

The three terms in Eqn (1.15) are the same as those defined in Eqn (1.3). Using similar,
straightforward arguments, one can arrive at the second important theorem underlying
density functional theory:

Theorem 1.2 The exact ground-state density minimizes E[n(r)] in Eqn (1.15).
 The Kohn–Sham equation 9

If we had an explicit form for E[n(r)], we could go ahead and minimize it with respect
to the electron density and in this way calculate the ground-state energy. The expression
for Vext [n(r)] is straightforward, but those for T [n(r)] and W [n(r)] are more difficult.
Attempts have been made at formulating such expressions, for example, Thomas–Fermi
theory, but this theory comes short when compared to the topic of the next section, the
Kohn–Sham approach, when results are compared to, for example, measured magnetic
and cohesive properties.

1.4 The Kohn–Sham equation

The theorems described above are also valid for non-interacting systems where the part
of the Hamiltonian that describes electron–electron interaction, W , is absent. In this
case, electrons which move in the field of an external potential which we, for reasons
that will be obvious, call Veff , are solutions to a one-electron Schrödinger equation,

1
– ∇ 2 + Veff (r) ψi (r) = i ψi (r). (1.16)
2

From this equation, which in the density functional theory community is also referred
to as the Kohn–Sham equation, one can calculate an electron density from the occupied
one-particle (op) states. Since no direct electron–electron interactions are considered
when evaluating this density, it is referred to as a one-particle density:

nop (r) = |ψi (r)|2 , (1.17)
occ

where the sum is over occupied states. In this case, the energy functional which describes
the total energy may be written as

Eop [nop (r)] = Top [nop (r)] + Veff [nop (r)] =

   
 1 2
=  
ψi (r) – ∇  ψi (r) + nop (r)Veff (r) d 3 r, (1.18)
occ
2

and the electron density which minimizes this functional is obtained from the require-
ment that the energy functional is stationary for small variations of the electron density
around the ground-state density, that is Eop [nop + δn] – Eop [nop ] = 0, which also can be
written as

δTop [nop (r)] + δn(r)Veff (r) d 3 r = 0. (1.19)

Carrying out this minimization, using Eqn (1.18) for the kinetic energy, leads to
Eqn (1.16), and we have shown that non-interacting electrons which are the solutions
10 Density Functional Theory

to Eqn (1.16) result in an electron density which minimizes the total energy of this sys-
tem via the functional in Eqn (1.18). The basic principle of the Kohn–Sham approach
is the assumption that one can find an effective potential Veff such that its density nop is
the same as the ground-state density of the fully interacting system, ngs . The assumption
is proven to hold for a homogenous electron gas and small deviations from it but no
practical experience shows that the assumption holds in the general case. Nevertheless,
since we know the coupling between potential and density, as described, for example, in
Fig. 1.2, it seems like an efficient route to get the ground-state density of the interacting
system, by careful selection of an effective potential, even if it is from a one-particle
system.
The question now is, how do we determine Veff so that nop becomes equal to ngs ?
In order to find a way to do this, we first recast the energy functional in Eqn (1.15) to
the form

E[nop (r)] = Top [nop (r)] + nop (r)Vext (r) d 3 r

nop (r) · nop (r ) 3 3 
+ d r d r + Exc [nop (r)]. (1.20)
r – r

In Eqn (1.20), we have introduced the one-particle kinetic energy functional Top instead
of the true kinetic energy functional, and we have introduced the Hartree electrostatic
interaction instead of the true electron–electron interaction. Hence in order to make
Eqn (1.20) equal to Eqn (1.15) we must introduce a term that corrects for this, and this
is what the exchange and correlation energy Exc [nop (r)] does. Since the first three terms
on the right-hand side of Eqn (1.20) can be calculated numerically, we have moved
the complexity of the fully interacting system to finding the exchange and correlation
functional. For a uniform electron gas, one can, however, calculate Exc [nop (r)] for all
values of the electron density, and parameterized forms of Exc [nop (r)] as a function of
nop (r) are available. For uniform densities, it is hence possible to evaluate Eqn (1.20)
with excellent accuracy, and obtain the total energy using the electron density as the
decisive variable of the system.
The local density approximation (LDA; Hedin, 1965; Hedin and Lundqvist, 1971;
Barth and Hedin, 1972; Ceperley and Alder, 1980) assumes that the parameterizations
used for the uniform electron gas work even in cases where the electron gas is not uni-
form, and is applicable to molecules, solids, surfaces, and interfaces. This is done by
assuming that locally, at a given point in space of, for example, a solid or molecule,
one may consider the density as uniform and hence use the parameterized version from
the uniform electron gas. This means that one uses the following expression for the
exchange–correlation energy:

Exc [nop (r)] = xc [nop (r)]nop (r) d 3 r, (1.21)

where xc [nop (r)] is the exchange–correlation energy density; in a parameterized form,
its dependence on nop (r) is relatively simple. We now have an expression for the
 The Kohn–Sham equation 11

energy functional that can be minimized with respect to the electron density, using
an expression similar to Eqn (1.19) but now including electron–electron interaction
via the Hartree term and the exchange–correction functional. This minimization re-
sults in a one-electron Schrödinger-like equation similar to Eqn (1.16). However, the
minimization procedure leads to an explicit form of the effective potential Veff from
Eqn (1.16):

nop (r ) 3 
Veff (r) = Vext (r) + d r + μxc [nop (r)], (1.22)
| r – r |

where
∂{xc [nop (r)]nop (r)} ∂{xc [nop (r)]}
μxc [nop (r)] = = xc [nop (r)] + nop (r) . (1.23)
∂nop (r) ∂nop (r)

We now can evaluate the total energy of a system, using electron density as the key vari-
able that determines things. In practice, this means solving Eqn (1.16) with the effective
potential specified by Eqn (1.22). Since the effective potential to be used in Eqn (1.22)
depends on electron density, which is the property we want to calculate, one has to per-
form a self-consistent field calculation where an initial electron density is guessed and
an effective potential is calculated from Eqn (1.22). This potential is then used to solve
Eqn (1.16), and a new electron density is calculated from Eqn (1.17), which is then
put back into Eqn (1.22). This procedure is repeated until convergence is obtained,
that is, until the density does not change appreciably with successive iterations. Once a
self-consistent electron density has been found, one can calculate the ground-state en-
ergy of the Kohn–Sham LDA energy functional, via Eqn (1.20). We comment here on
the evaluation of the kinetic energy in Eqn (1.20). Since an accurate expression of it in
terms of the electron density is missing, one evaluates it from occ ψ| – 12 ∇ 2 |ψ by using
Eqn (1.16), moving Veff to the right-hand side of the equation and multiplying from the
left with ψ| on both sides, yielding
  
1
Top = ψi | – ∇ 2 |ψ = i – d 3r Veff (r)nop (r). (1.24)
occ
2 occ

The last term on the right-hand side of this equation is sometimes referred to as the
double-counting term, which is not to be confused with the double counting used in
the (local density approximation + Hubbard parameter) LDA + U extension of density
functional theory.
One of the effects that the exchange interaction Eqn (1.5) or the exchange–correlation
interaction Eqn (1.21) has is that one electron can dig out a hole in the surrounding
density provided by all the other electrons. This hole is normally referred to as the
exchange–correlation hole (Gunnarsson and Lundqvist, 1976), in the density functional
12 Density Functional Theory

theory literature and, in fact, the exchange–correlation energy can be expressed as the
energy due to interaction of an electron with its exchange–correlation hole.
It has been shown that only the spherical average of the exchange–correlation hole
contributes to Exc (Gunnarsson and Lundqvist, 1976). Hence, it may be argued that,
even if the exact exchange–correlation hole may in general be strongly aspherical and
non-local, it is not necessary for approximate functionals, for example, in LDA, to
describe the non-spherical parts. Consequently, approximate functionals often do not
experience major obstacles in evaluating materials properties with good accuracy, as will
be described in Chapter 3.
Other differences between approximate functionals, like LDA, and exact functionals
or even the Hartree–Fock theory are well known, in particular, that the self-interaction
of the Hartree term cancels exactly the self-interaction of the Fock term. This means
that one may include terms i = j in the summations of Eqn (1.5) without causing
an error. This could, for example, be done in order to make the Hartree–Fock the-
ory more comparable to density functional theory, in which the contributions from all
electrons are used to evaluate the density. Including all electrons in the terms of the
Hartree–Fock theory therefore does not introduce an error, and one may say that the
Hartree–Fock theory does not have a self-interaction error. However, most approxima-
tions of the exchange–correlation term of density functional theory do not generate a
self-interaction-free functional and, in many cases, this deficiency has been known to
cause unacceptable errors. Attempts to overcome this self-interaction error have been
made; the most popular form is given by Perdew and Zunger (1981). It has been pointed
out that this correction only partially removes the self-interaction (Lundin and Eriks-
son, 2001), and truly self-interaction-free functional forms of density functional theory
have been suggested. However, the functionals suggested so far have not been shown to
drastically improve the results of, for example, Perdew and Zunger (1981).
Parametrizations of μxc (nop (r)) in Eqn (1.22), in terms of electron density, are avail-
able, where the exchange part is proportional to n1/3 op . This was done by, for example,
Hedin and Lundqvist (1971) and is discussed in several textbooks (e.g. in Ashcroft and
Mermin, 1976; Marder, 2010). Extensions of this analysis of the exchange–correlation
properties of the uniform electron gas to spin polarized situations allow majority spin-up
(α) and minority spin-down (β) densities to not be the same, thus enabling calcu-
lations of finite magnetic moments. The exchange–correlation potential for electrons
of a specific spin density nα is shown from the work of Barth and Hedin (1972)
to be
1
nα (r) 3
μαxc [nα (r), nβ (r)] = A[nop (r)] + B[nop (r)], (1.25)
nop (r)

with a corresponding expression for nβ , where nop = nα + nβ . In Eqn (1.25), both

A(nop (r)) and Bop (n(r)) are negative for all densities (Barth and Hedin, 1972). Hence,
majority spin-up and minority spin-down electrons travel through, for example, a crystal
α β
experiencing the separate effective potentials Veff and Veff ; for magnetic materials, with
 The Kohn–Sham equation 13

spin polarization, one must treat the Kohn–Sham equation, Eqn (1.16), separately for
the majority spin-up and minority spin-down states.

1 α
– ∇ 2 + Veff (r) ψiα (r) = i ψiα (r),
2
1 β
– ∇ 2 + Veff (r) ψiβ (r) = i ψiβ (r), (1.26)
2
respectively. The effective potential for the majority spin channel becomes a little deeper
than that for the minority spin channel, which is why an imbalance between majority
and minority spin states emerges in the first place. The difference between the effect-
ive potential of majority spin states and that of minority spin states often amounts to a
constant shift between the electron states of the two spin channels. This shift is referred
to as exchange splitting. It can be seen from Eqn (1.25) that the exchange contribution
to the effective potential is proportional to the ‘local density’ of spin-up and spin-down
states, and again a spin polarized calculation has to be done self-consistently, as de-
scribed above, but now for each spin channel. Alternatively, one may express this as
self-consistency which has to be achieved both for the charge density n = nα + nβ and for
the magnetization density m = nα – nβ . The latter description is to be preferred since, in
the self-consistent cycle, a larger mixing of densities can be used for m than for n. Spin-
polarized parameterizations of the LDA, normally referred to as the local spin density
approximation (LSDA), have been established for some time (Barth and Hedin, 1972).
The LSDA is known to give accurate total energies for many bulk systems. This theory is
also known to reproduce with great accuracy the magnetic spin moments of most tran-
sition metals and their alloys. As an example, we show in Fig. 1.3 the measured and
Magnetic moment per atom (μB)

2 bcc

fcc

hcp
1

Fe alloy Co

Figure 1.3 Measured and calculated spin moments of FeCo

alloys. Calculations represented by lines, and measurements by
symbols. Note that data is shown for body-centred cubic (bcc),
face-centred cubic (fcc), and hexagonal close-packed (hcp)
phases in different symbols. Reprinted figure with permission
from James, P., Eriksson, O., Johansson, B., and Abrikosov, I.
A., Phys. Rev. B, 59, 419, 1999. Copyright 1999 by the
American Physical Society.
14 Density Functional Theory

calculated (using LSDA) spin moments of Fe-Co alloys (James et al., 1999). Note that
we have calculated spin moments by multiplying the integrated spin density with the
electron g-factor. This corresponds to the standard formulation in quantum mechan-
ics, where the size of the spin moment of one electron is calculated from ms = gs sz ,
where gs = 2.002319, to get moments in units of magnetic moment per atom (μB ; used
throughout this book). The phase diagram of the alloys in Fig. 1.3 shows that the crystal
structure is body-centred cubic (bcc), for almost all concentrations. Only for the very
Co-rich alloys does the hexagonal closed packed (hcp) crystal structure become stable.
Also, for some concentrations, the face-centred cubic (fcc) phase has been stabilized,
as precipitates in an fcc matrix of Cu. In Fig. 1.3 we see that, for the bcc phase, the
measured and calculated magnetic moments (per ‘average’ atom of the alloys) agree
with good accuracy. Theory is even found to reproduce the maximum value of the spin
moment, the Slater–Pauling maximum, at ∼25 % Co. For the fcc and hcp phases, theory
also reproduces observation, for cases where a comparison can be made.

1.5 Non-collinear magnetism, and time-dependent density

functional theory
In systems with a collinear magnetization and in which spin–orbit coupling is neglected,
spin-up and spin-down states are orthogonal, and hence the density matrix is diagonal.
This allows for the formulation of spin polarized density functional theory, with one
Kohn–Sham equation for the majority (α) spin channel, and one for the minority (β)
spin channel, as shown in Eqn (1.26). The majority and minority spin channels are
connected only through the spin dependence of the exchange–correlation part of the
effective one-particle potential. The more general situation is when the electronic mag-
netization density has a spin texture that is both non-collinear and time dependent, and
the density matrix contains off-diagonal elements (Barth and Hedin, 1972; Nordström
and Singh, 1996; Sandratskii, 1998; Kübler, 2009). Extending the spin polarized density
functional theory formalism discussed, to the case of non-collinear magnetism and time
dependence, the density matrix can be written as a 2 × 2 matrix:
 
 ψiα (r, t)ψ∗iα (r, t) ψiα (r, t)ψ∗iβ (r, t)
ρ(r, t) = , (1.27)
i∈occ ψiβ (r, t)ψ∗iα (r, t) ψiβ (r, t)ψ∗iβ (r, t)

where the wave functions are two-component, time-dependent Pauli spinors; ψi (r, t) =
[ψ∗iα (r, t), ψ∗iβ (r, t)]T ; and the summation is over the occupied Kohn–Sham orbitals. The
charge density and the magnetization density are calculated as traces of the density
matrix:

n(r, t) = Tr[ρ(r, t)],

m(r, t) = Tr[σ̂ρ(r, t)], (1.28)

 Non-collinear magnetism, and time-dependent density functional theory 15

where σ̂ = (σ̂x , σ̂y , σ̂z ) is a vector of Pauli matrices. Reciprocally the density matrix can
be expressed in terms of n(r, t) and m(r, t) as

1 
ρ(r, t) = n(r, t)1 + m(r, t) · σ̂ , (1.29)
2

where 1 is the 2 × 2 identity matrix. Note that in relationship to Eqn (1.26), we have
now made a generalization in that we consider non-collinear arrangements of magnetic
moments, and hence the Kohn–Sham equation must be written in a somewhat more
general form. However, before doing this, we note that Eqn (1.28) also contains the time
dependence of the charge and magnetization density, and hence we should consider the
time-dependent Kohn–Sham equation, normally written as a Pauli–Schrödinger-type
equation,

∂ψiα (r, t)
i = Hαβ ψiβ (r, t), (1.30)
∂t

for single-particle orbitals ψiα (r, t). Note that, in Eqn (1.30), we have used the Einstein
convention of implicit summation over repeated indices. If an external magnetic field
Bext is included together with the spin–orbit coupling, the Hamiltonian for the electron
system is written as
 
∇2 1
Ĥαβ = – δαβ + Vαβ (r, t) +
eff
σ̂ · B (r, t)
eff
2 2c αβ
 
1  
+ σ̂ · ∇V eff (r, t) × i∇ , (1.31)
4c2 αβ

where c is the speed of light in vacuum. The effective non-magnetic potential

eff
Vαβ (r, t) = V ext (r, t)δαβ + V H (r, t)δαβ + μxc
αβ (r, t)δαβ (1.32)

consists of the external potential V ext (r, t), the Hartree potential V H (r, t), and the non-
magnetic part of the exchange–correlation potential μxc αβ (r, t). The effective magnetic
field

Beff (r, t) = Bext (r, t) + Bxc (r, t) (1.33)

can be decomposed into the weaker external magnetic field Bext and the stronger
exchange–correlation magnetic field Bxc (r, t). The scalar and magnetic exchange–
correlation potentials are calculated, following Eqn (1.23), as the functional derivatives
of the exchange–correlation energy
16 Density Functional Theory

δE xc [n, m]
μxc (r, t) = , (1.34)
δn(r)
δE xc [n, m]
Bxc (r, t) = – . (1.35)
δm(r)

We have in this section provided the most general form of a practical scheme to calcu-
late magnetic properties from density functional theory, in the sense that no restriction
on the shape of the charge or on the magnetization direction is imposed and that time
dependence is included. From this formalism, one can evaluate the ‘direction’ of the
magnetization density, by diagonalization of the density matrix Eqn (1.27) (Nordström
and Singh, 1996; Sandratskii, 1998; Kübler, 2000). This is described in Chapter 4,
where we connect Eqn (1.31) to the concepts of atomistic spin dynamics. For most ma-
terials, the ‘direction’ of the magnetization density does not vary over regions where it
is large; typically, this region is centred on each atomic nucleus, within a radius that is
significantly smaller than interatomic distances. Examples of this are given in Chapter 2,
and we note that this property implies that a collinear atomic description is meaningful
in such a region (Sandratskii, 1998; Kübler, 2000), although examples of the oppos-
ite property have been discussed (Nordström and Singh, 1996). Before entering the
discussion of how to derive from Eqn (1.31) the relevant equations of atomistic spin
dynamics, we describe in Chapter 2 those aspects of a solid that are important when one
solves the Kohn–Sham equation. We also give some examples of the magnetic properties
of materials and how theory compares with observations (Chapter 3).
2
Aspects of the Solid State

Symmetries play an important role in the theory of the solid state. As will be de-
veloped in this chapter, density functional theory (DFT) calculations for crystalline
materials are commonly performed for k-points in the irreducible part of the first
Brillouin zone (BZ), an approach which relies on the use of translational and point-
group symmetries. Two central properties that result from a calculation in reciprocal
space are the wavevector-resolved energy spectra, that is, the so-called band structure
or band dispersion, and the energy-resolved density of states. For magnetic materials,
atomic magnetic moments can be defined and calculated, as well as effective inter-
atomic exchange interactions. In this chapter, the essential aspects of such calculations
are described.

2.1 Crystal systems and space groups

Normally, calculating of the electronic structure of materials is an application of DFT,
that is, one tries to find a solution to the Kohn–Sham equation, wish was discussed
in Chapter 1, to a crystalline environment. This means that one considers an infinite
object with the effective potential described in Eqns (1.16) or (1.26). A crystal is char-
acterized by its translational invariance, with a periodicity defined by the Bravais lattice
vectors. The lattice points R for which the environment is identical are hence defined by
R = n1 R1 + n2 R2 + n3 R3 , where n1 , n2 , and n3 are integers, and Rj , where j = 1, 2, 3,
is the Bravais lattice vector. A crystal is made up of one or several atoms per unit
cell. The symmetry properties of a crystal lattice are of great importance, since the
computational cost may be reduced significantly when utilizing these symmetries. For
a three-dimensional material, there are in general seven crystal systems (shown in
Table 2.1) and 14 Bravais lattices. As an example, we mention that the group of cu-
bic crystal systems contains three Bravais lattices; the body-centred cubic (bcc) lattice,
the face-centred cubic (fcc) lattice and the simple cubic lattice (sc). The symmetry prop-
erties of a crystal are described by the space group, which in three dimensions is made
from combinations of 32 crystallographic point groups combined with translations. The
combination of all symmetry operations of a three-dimensional lattice results in a total
of 230 space groups describing all possible crystal symmetries.

Atomistic Spin Dynamics. Olle Eriksson, Anders Bergman, Lars Bergqvist, Johan Hellsvik. First Edition.
© Olle Eriksson, Anders Bergman, Lars Bergqvist, Johan Hellsvik 2017. First published in 2017 by Oxford University Press.
18 Aspects of the Solid State

Table 2.1 Table showing the seven crystal systems.

Crystal system Point-group symmetry requirements

Cubic 4 threefold axes of rotation

Hexagonal 1 sixfold axis of rotation
Trigonal 1 threefold axis of rotation
Tetragonal 1 fourfold axis of rotation
Orthorhombic Either 3 twofold axes of rotation, or 1 twofold axis of rotation
and 2 mirror planes
Monoclinic Either 1 twofold axis of rotation, or 1 mirror plane
Triclinic All cases not satisfying the requirements of any other system

2.2 The Born–von Karman boundary condition, and Bloch

waves
Due to the periodic symmetry of bulk materials, several simplifications evolve. A dis-
cussion of this can be found in standard textbooks on solid state physics (Ashcroft and
Mermin, 1976; Marder, 2010). First of all, the effective potential which the electrons
move in is periodic, a fact which enables the identification of a Bravais lattice vector.
In the Kohn–Sham equation, this means that Veff (r) = Veff (r+R), where R is a Bravais
lattice vector of the materials. The Born–von Karman boundary condition for the wave
function of the electron states is then introduced:

ψk (r + NR) = ψk (r), (2.1)

where N is a (large) integer. It is then possible to show that electrons moving through
an infinite, periodic crystal must obey Bloch’s theorem (Ashcroft and Mermin, 1976;
Marder, 2010), that is, that the one-electron wave function (e.g. the solution to the
Kohn–Sham equation) must obey

ψk (r + R) = eik·R ψk (r). (2.2)

A vector k has been introduced in this expression. This is a vector of reciprocal space.1
In self-consistent DFT-based calculations one has only to consider k-vectors which lie
inside the first BZ for the calculation of charge and magnetization density. The BZ is
defined as the Wigner–Seitz primitive cell of the reciprocal lattice and, as an example, we
show in Fig. 2.1 the BZ for the bcc crystal structure. Note that a smaller region is marked
that describes the so-called irreducible wedge of the BZ. Most crystal structures can
undergo a rotation along one or several axis, such that the rotated geometry is identical to
the starting geometry. These rotations define the point group of the crystal, and we give
one example of a point group below. The point group operations imply, importantly,

1
Reciprocal space is spanned by the vectors Gi , defined as Gi · Rj = 2πδij .
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 As yet Russia’s mobilization was but partial.
This consummation the Berlin authorities, and still more those of
Vienna and Budapest, were straining every nerve to prevent. Even at
this twelfth hour, when every lever had been moved in vain to
eliminate Russia, a last expedient suggested itself to the resourceful
minds of the plotters. Could not Great Britain be induced to throw her
weight in the scale of the “peacemakers,” or, at any rate, to withdraw
it from the scale of the would-be belligerents? All she had to do was
to make a formal declaration without further delay that, pipe how the
allies might, she would refuse to take part in the war-dance. The
London Foreign Office has peace and war in its hands, they urged. If
Sir Edward Grey’s professions are sincere, now is the moment to act
up to them. Let him declare that he will not support Russia or France
if these Powers persist in forcing Germany and Austria into war, and
the situation will be eased at once. We here in Germany and Austria
know that Britain will keep aloof, but Russia and particularly France
think differently. If they were warned in time, all might yet be right
and the war would be localized. And various original expedients
were discussed for having the matter brought before his Majesty’s
Secretary of State for Foreign Affairs. I, too, was asked for my
opinion and suggestions. I uttered the former in words which I at
once made public. I stated that the British Government was sincerely
anxious to see peace speedily re-established in the Balkans and
safeguarded throughout Europe; that his Majesty’s Government had
done and still were engaged in doing everything calculated to
achieve these ends; that their hands were perfectly free and would
remain free so long as they could continue to discharge the functions
of peace-maker; and that if, contrary to their hope and expectation,
that task should become impossible, their action would be
determined by eventualities upon which, as they still lay in the region
of conjecture, it would be premature to speculate.
That neutrality was and would remain Great Britain’s card was
for long taken for granted. It was the last illusion to vanish.
It is worth noting that the pressure which Germany and Austria
sought to exert on the British Government in order to elicit a
declaration of neutrality, less as a policy—that being taken for
granted—than as a means of influencing Russia and France,
seemed equally desirable to the Tsar’s Government for the purpose
of obtaining a promise of naval and military support, and thus
deterring the two military States from their subversive designs. Thus
M. Sazonoff urged our Government to show their hand in this way.
But Sir George Buchanan replied that it would be a mistake to think
“that the cause of peace could be promoted by our telling the
German Government that they would have to deal with us as well as
with Russia and France if they supported Austria by force of arms.
Their attitude would merely be stiffened by such a menace, and we
could only induce her to use her influence at Vienna to avert war by
approaching her in the capacity of a friend who was anxious to
preserve peace. His Excellency must not, if our efforts were to be
successful, do anything to precipitate a conflict. In these
circumstances I trusted that the Russian Government would defer
the mobilization ukase as long as possible, and that troops would not
23
be allowed to cross the frontier even when it was issued.”
That was a statesmanlike view, and, coupled with the earnest
request made by our Government to M. Sazonoff that he would have
mobilization delayed as long as possible, it affords signal proof that
Great Britain marched perseveringly and with steadfast tread along
the road that led to peace, and strenuously exerted herself to draw
all other Powers after her. That is the answer to the allegations now
made by the German Government and its organs that Great Britain
provoked the war. Sir Edward Grey’s exertions to hinder the collision
were strenuous and persistent. They failed, and could not but fail,
seeing that Austria and Germany had bound themselves to carry out
a set aggressive plan, and were not open either to argument or
suasion. The sole difference between the two was that Austria-
Hungary relied upon Russia’s quiescence and was willing to
reconsider her attitude if that condition were not realized, whereas
Germany, while also acting on the same assumption, had made
ample provision for error, and was not to be turned from her scheme
even if Russia entered the lists. “The conviction had been expressed
to me by the German Ambassador on July 24th,” writes Sir M. de
Bunsen from Vienna, “that Russia would stand aside. This feeling,
which was also held at the Ballplatz, influenced, no doubt, the course
of events.”
Adopting the moderating counsel tendered by the British
Government, Russia at first proceeded only to partial mobilization.
But as even that legitimate measure of self-defence had been
prohibited—there is no more fitting term to suit the mode in which the
veto had been uttered—by Germany, the Russian Ambassador, as
soon as he heard of it, packed up his belongings and prepared to
quit Vienna. He then learned, however, to his surprise, that the
resources of diplomacy were not yet deemed to be exhausted, and
he resumed conversations with Count Berchtold and Baron Macchio.
On the same day I was apprized that certain Russian lighthouses on
the Black Sea had been ordered to put out their lights, and that the
Stock Exchange was closed for three days.
France’s behaviour during this rising tide of Teutonic aggression
testified to her settled resolve to avoid every measure of precaution
which might supply Germany with a pretext for diplomatic protest or
military aggression. Nor did she hesitate to sacrifice those initial
advantages which might be secured by such preliminary steps as all
nations menaced by war are wont to adopt. The War Office withdrew
their advance-posts to a distance of ten kilometres from the frontier,
and the local population were thus abandoned to the attack of the
German army. To my mind this is one of the most conclusive proofs
of the self-containment and pacific mood of the Entente Powers.
Great Britain sternly refusing to offer the slenderest encouragement
to either of her friends, and straining their forbearance to its
uttermost limits by demanding heavy strategical sacrifices of each in
the cause of conciliation; Russia holding her hand, contented to
follow Germany’s moves feebly and at intervals, and falling in with
every suggestion made in the interests of peace, however it might jar
with her sentiments or clash with her general policy; and France
drawing away her troops from the threatened frontiers while
Germany was mobilizing—these eloquent facts supply the most
complete answer to the questions who wanted and who began the
war.
 “The Government,” M. Viviani explained, “wishes to make it clear
that in no case will France be the aggressor.” And the Government of
the Republic made this abundantly clear.
Germany took a different view of her rights and duties. On July
30th her advance-posts were moved forward to the French frontiers.
The 16th Corps from Metz and part of another corps from Treves
and Cologne occupied the frontier at Metz. Reservists were on their
way to Germany by tens of thousands, yet France abstained from
summoning a single recruit. The next move was also made by Berlin:
all Germany was proclaimed to be in a “state of war,” the Crown
Prince was appointed Commander of the First Division of the
Guards. Then, and only then, did Russia issue the order for general
mobilization. But even then she mollified the effect of this precaution
by announcing that it was not a signal for war, but merely an
intimation that her voice, too, must be heard in deciding the fate of
Servia. At the same time passenger traffic on the railways was
reduced, goods traffic suspended altogether, and Finland and the
province of Petersburg were declared in a state of siege.
This news came to Vienna, in a distorted form, through the
Prussian capital. It was affirmed that the Tsar and also M. Sazonoff
had broken their solemn promise not to mobilize during the
endeavours which the Kaiser was making to coax Austria into a
more pliant mood. This statement was, like so many others that
emanated from the same source, at variance with facts and intended
to mislead. Without the knowledge of those facts I at once recorded
my absolute conviction that this was a venomous calumny against
M. Sazonoff and his sovereign. We now know that what the Tsar
actually wrote to the Kaiser was this:

It is technically impossible to discontinue our military

operations, which are rendered necessary by Austria’s
mobilization. We are far from wishing for war, and so long as the
negociations with Austria regarding Servia continue, my troops
will not undertake any provocative action. I give thee my word
upon it.
 That is a very different thing from an undertaking not to mobilize.
And as for the Kaiser coaxing his ally into a compliant mood, he and
his Ministers were stiffening her obstinacy, and when she did finally
give way, far from welcoming her decision, he quashed it himself by
his ultimatums to Russia and France. Neither France nor Russia had
at any moment during these stirring days kept step with Austria and
Germany in their military preparations. They deliberately and
ostentatiously lagged behind at the cost of precious time and
strategic advantages, and in the delusive belief that they were
dealing with two peace-loving States, whereas they were being
circumvented by two banded conspirators whose one aim was to
execute their plot at the lowest possible cost, and one of whom was
determined to execute it in any and every event.
I endeavoured to make this aspect of the collision as clear as the
restrictions of censorship would allow. No one capable of reading
and grasping the meaning of a cautiously worded warning could
mistake the import of the following passage of a message which I
sent to the Daily Telegraph on July 26th, fully a week before the die
had been cast. I wrote:

As I have explained, the assassination of the Archduke and

the greater or lesser degree of indirect responsibility for this
crime which may be ascribed to Servia’s public men are matters
which touch but the fringe of the question. The real issue lies
much deeper than the events of the last few weeks. It is of long
standing, and has been submitted time and again to the Servian
Government and people, who are therefore deemed to be in
possession of all the requisite data for coming to a definite
decision. Hence the probable refusal with which the Austrian
Ministers will meet such requests by one or all of the Entente
Powers. The German Government was kept accurately and fully
posted well in advance by reason of the far-reaching practical
decisions which the sequel of this action might suddenly and
peremptorily oblige her to take.
All the deliberation, therefore, on the Note and the
contingent necessity of following it up in ways unwelcome to
both allies, but unavoidable in certain circumstances, took place
beforehand, and, together with it, the requisite diplomatic and
military measures were adopted by the statesmen of Vienna and
Budapest before any overt action was undertaken. Vigilant
attention was paid to the choice of a propitious moment.
It was a moment when the sympathies of Europe were with
the Austro-Hungarian people, whose Soveriegn-designate was
cruelly slain by political assassins from Servia at the instigation
of men who occupied posts as public servants there. It was a
moment when the French nation, impressed by revelations
made in the Senate respecting its inadequate preparedness for
war, appears less than ever minded to take any diplomatic action
which might lead to a breach of the peace. It was a moment
when the cares of the British Government are absorbed in
forecasting and preparing for the fateful consequences of its
internal policy, which may, it is apprehended, culminate in civil
war. It was a moment when the President and Foreign Secretary
of the French Republic were absent in Russia, drinking toasts to
the peace of Europe and celebrating the concord and
brotherhood of the French and Russian peoples. It was a
moment when Russia herself is confronted with a problem of
revolutionary strikes, which, it is assumed, would set in with
oceanic violence if that Empire were to embark in war with the
Central European Powers.
Finally, it was the moment after Servia’s friend and mentor,
M. de Hartwig, the Russian Minister in Belgrade, had been
called to his last account, and King Peter’s Ministers were
obliged to come to a decision on the merits of the case alone,
without M. de Hartwig’s counsel, and without being able to
reckon with confidence upon any backing, military or even
diplomatic.
To imagine, therefore, that the Austro-Hungarian statesmen
would deliberately throw away any of the advantages offered by
this complex of favourable conditions would be to credit them
with a degree of naïveté uncommon among public men. The
object which the Austrian Emperor’s Ministers had in view when
 presenting the Note was precisely to elicit a refusal, or
acceptance, pure and simple, not to wrangle about the wording
of conditions or diplomatic formulas. The average man in the
Dual Monarchy was afraid that the reply might be an
acquiescence, and he said so. His hope, which never hardened
into belief, was that Baron Giesl would receive a non possumus
for his answer.

To the British public this was as clear an exposé of the actual

situation and its bearings upon the peace of Europe as could well be
given.
All Europe, and in particular the British Foreign Office, was now
beginning to see that the open and secret moves of this fateful
chess-match were determined by Germany, who was the real player
throughout. Hence the redoubling of the efforts made to get Berlin to
utter the word which would have dispelled the storm-clouds. If the
Kaiser’s Government had intimated to Vienna their desire to see the
demands of the ultimatum modified, as they could have done, there
is no doubt that the answer would have been compliance. That this
step ought to have been taken, not only for peace’ sake, but also on
the merits of the case, can be shown from the announcement made
by the German Secretary of State himself. Sir Edward Grey wrote on
July 27th: “The German Secretary of State has himself said that
there were some things in the Austrian Note that Servia could hardly
be expected to accept.” Why, then, one may pertinently ask, did the
German Government not take exception to them? To this the only
rational answer is, because it approved, nay inspired, the policy of
asking for the impossible in order to elicit a refusal. If those
impossible demands had been withdrawn, Russia was ready to give
Austria a free hand. And Austria finally agreed to withdraw them, but
Germany vetoed her sudden moderation by presenting ultimatums to
Russia and France.
It was Germany, therefore, who plunged Europe into war.
For lest there should remain the shadow of a doubt as to the
leading part played by the Kaiser and his Ministers in picking the
quarrel with Servia and Russia, Sir Edward Grey left it to Berlin to
make any suggestions it cared to offer with a view to compromising
the differences.

I urged (he writes) that the German Government should

suggest any method by which the influence of the four Powers
could be used together to prevent war between Austria and
Russia. France agreed. Italy agreed. The whole idea of
mediation or mediating influence was ready to be put in
operation by any method that Germany could suggest, if mine
was not acceptable. In fact, mediation was ready to come into
operation by any method that Germany thought possible if only
24
Germany would “press the button” in the interests of peace.

This offer needs no comment. It laid the entire responsibility for

non-acceptance on the shoulders of the Kaiser and his advisers. It
was with Germany’s sabre that the statesmen of Vienna and
Budapest were endeavouring to frighten the Slavs. She had the right
and the duty to withhold her military support from an ally whose
cause was not just. And she owned in words that Austria’s cause
answered to this description. Yet she not only upheld that cause, but
took the initiative in furthering it, her motive being that Russia,
according to her information, was crippled and powerless, and could
now be discredited in the eyes of her protégées and humbled in the
dust. This was an opportunity that might not recur, and should,
therefore, be utilized to the fullest. Accordingly, Germany would
confront Russia with the choice between a diplomatic or a military
defeat.
That, in brief, was the Kaiser’s line of action.
And here we reach the parting of the ways of Austria and
Germany. The statesmen of Vienna dreaded war with Russia, and as
soon as it faced them drew back and lowered their tone. On July
27th Sir Edward Grey was informed by our Ambassador in Vienna
that the conversations between the Tsar’s Foreign Minister in St.
Petersburg and the Austrian Ambassador had been proceeding, and
the two negociators had made perceptible headway. “The former had
agreed that much of the Austro-Hungarian Note to Servia was
perfectly reasonable, and, in fact, they had practically reached an
understanding as to the guarantees which Servia might reasonably
be asked to give to Austria-Hungary for her future good behaviour.”
In other words, the main difficulty seemed to have been overcome.
But the German Ambassador in Vienna had still to be reckoned with.
This advocatus diaboli was determined that Russia should quaff the
cup of humiliation to the dregs. And he succeeded.
The very next day Count Berchtold, in answer to a request from
the Russian Ambassador in Vienna that the conversations in St.
Petersburg should be continued and that the Austrian Ambassador
there should be invested with full powers for the purpose, stated that
25
he was unable to comply with the request. On this same day
Russia ordered a partial mobilization, and declared that it connoted
no aggressive intention against Germany.
It was meant only as an admonition to Austria that, while anxious
to settle all differences in a friendly way, Russia was not quite so
incapacitated for military action as her neighbour imagined. It was a
perfectly legitimate reply to Austria’s partial mobilization and
declaration of war against Servia. Nobody was taken by surprise by
it except the two States which had set Russia down as militarily
powerless. And of these Austria was the more painfully impressed,
and showed this by a sudden infusion of the spirit of compromise
into her diplomatic methods. Two days later she reconsidered her
refusal to allow the conversations in St. Petersburg to be continued.
Count Berchtold received the Russian Ambassador in a friendly
manner, and apprized him that his request would be complied with,
and the negociations with M. Sazonoff would be resumed. And they
were resumed and worked out to what was rightly considered
success.
But Germany again stepped in—not, however, as mediator, but
as a marplot.
 CHAPTER VIII
THE EARTHQUAKE

Austria-Hungary, sobered down by the tremendous consequences

of her obstinacy, which now loomed large, displayed a conciliatory
frame of mind. Her Ambassador in the Russian capital, implicitly
confessing that the ultimatum to Servia was an act of provocation,
wisely yielded on the crucial difference between the two
Governments, and assured M. Sazonoff that Austria would submit to
mediation the demands in the ultimatum which appeared destructive
of Servia’s independence. In other words, she gave way, and the
long-sought issue out of the deadlock was found, and found without
Germany’s assistance. What was wanted now was no longer
Germany’s active co-operation, but only her abstention from
mischief-making.
But the moment Austria became conciliatory Germany assumed
an attitude of sheer aggression which at once took the matter out the
diplomatic sphere and left no room for compromise.
On July 31st the earthquake came. Germany presented her
ultimatum to Russia, allowing her only twelve hours to issue the
order for demobilization. Twelve hours! It is impossible not to
recognize the same Hohenzollern touch in this document and that
other one which had been presented shortly before to Servia. They
both bear the impress of the monarch who once publicly said: “There
26
is but one will, and that is mine.” Contemptuous silence was the
only answer vouchsafed to this arrogant demand, which was
intended to cow the Tsar and his Ministers before they could consult
with their foreign friends. On August 1st the sheepish-looking
diplomatist who represented the mighty Kaiser in St. Petersburg
proceeded to the Foreign Office to deliver his last and fatal message
there, and, according to the papers, he transformed the awful
tragism of the moment into an incident worthy of an opéra bouffe by
handing to the Foreign Minister a paper one side of which contained
a declaration of war, while the other was a statement prepared for
the eventuality of Russia’s acquiescence. And with this claim to be
remembered in the history of involuntary humour Count Pourtalès
made his exit from public life.
In this odd way new actors were introduced into a drama which
had been originally composed only for three. The result was
exceedingly distasteful to the statesmen of Vienna, and Budapest. It
was recognized as a source of complications and difficulties which
had indeed been provided for, but which it would have been more
advantageous to separate and cope with in detail. All that now
remained for German diplomacy was to make absolutely sure of the
neutrality of Great Britain.
It may not be amiss, however, to lay before the reader the
instructive account of the final stages of diplomatic effort as sketched
by the British ex-Ambassador to the Court of Vienna in his
supplementary dispatch, dated London, September 1st:—

The delivery at Belgrade on July 23rd of the Austrian note to

Servia was preceded by a period of absolute silence at the
Ballplatz. Except Herr von Tschirschky, who must have been
aware of the tenour if not of the actual words of the note, none of
my colleagues was allowed to see through the veil. On July 22nd
and 23rd M. Dumaine, French Ambassador, had long interviews
with Baron Macchio, one of the Under Secretaries of State for
Foreign Affairs, by whom he was left under the impression that
the words of warning he had been instructed to speak to the
Austro-Hungarian Government had not been unavailing, and that
the note which was being drawn up would be found to contain
nothing with which a self-respecting State need hesitate to
comply. At the second of these interviews he was not even
informed that the note was at that very moment being presented
at Belgrade, or that it would be published in Vienna on the
following morning. Count Forgach, the other Under Secretary of
State, had indeed been good enough to confide to me on the
same day the true character of the note, and the fact of its
presentation about the time we were speaking.

The Bolt from the Blue.

So little had the Russian Ambassador been made aware of
what was preparing that he actually left Vienna on a fortnight’s
leave of absence about July 20th. He had only been absent a
few days when events compelled him to return. It might have
been supposed that Duc Avarna, Ambassador of the allied
Italian Kingdom, which was bound to be so closely affected by
fresh complications in the Balkans, would have been taken fully
into the confidence of Count Berchtold during this critical time. In
point of fact, his Excellency was left completely in the dark. As
for myself, no indication was given me by Count Berchtold of the
impending storm, and it was from a private source that I received
on July 15th the forecast of what was about to happen, which I
telegraphed to you the following day. It is true that during all this
time the Neue Freie Presse and other leading Viennese
newspapers were using language which pointed unmistakably to
war with Servia. The official Fremdenblatt, however, was more
cautious, and till the note was published the prevailing opinion
among my colleagues was that Austria would shrink from
courses calculated to involve her in grave European
complications.
On July 24th the note was published in the newspapers. By
common consent it was at once styled an ultimatum. Its integral
acceptance by Servia was neither expected nor desired; and
when, on the following afternoon, it was at first rumoured in
Vienna that it had been unconditionally accepted, there was a
moment of keen disappointment. The mistake was quickly
corrected, and as soon as it was known later in the evening that
the Servian reply had been rejected and that Baron Giesl had
broken off relations at Belgrade, Vienna burst into a frenzy of
delight, vast crowds parading the streets and singing patriotic
songs till the small hours of the morning.

War Against Servia Only.

The demonstrations were perfectly orderly, consisting for the
most part of organized processions through the principal streets,
ending up at the Ministry of War. One or two attempts to make
hostile manifestations against the Russian Embassy were
frustrated by the strong guard of police which held the
approaches to the principal Embassies during those days. The
demeanour of the people at Vienna, and, as I was informed, in
many other principal cities of the Monarchy, showed plainly the
popularity of the idea of war with Servia, and there can be no
doubt that the small body of Austrian and Hungarian statesmen
by whom this momentous step was adopted gauged rightly the
sense, and it may even be said the determination, of the people,
except presumably in portions of the provinces inhabited by the
Slav races. There had been much disappointment in many
quarters at the avoidance of war with Servia during the
annexation crisis in 1908 and again in connection with the recent
Balkan War. Count Berchtold’s peace policy had met with little
sympathy in the Delegation. Now the floodgates were opened,
and the entire people and Press clamoured impatiently for
immediate and condign punishment of the hated Servian race.
The country certainly believed that it had before it only the
alternative of subduing Servia or of submitting sooner or later to
mutilation at her hands. But a peaceful solution should first have
been attempted. Few seemed to reflect that the forcible
intervention of a Great Power in the Balkans must inevitably call
other Great Powers into the field. So just was the cause of
Austria held to be, that it seemed to her people inconceivable
that any country should place itself in her path, or that questions
of mere policy or prestige should be regarded anywhere as
superseding the necessity which had arisen to exact summary
vengeance for the crime of Sarajevo. The conviction had been
expressed to me by the German Ambassador on July 24th that
Russia would stand aside. This feeling, which was also held at
the Ballplatz, influenced, no doubt, the course of events, and it is
deplorable that no effort should have been made to secure by
means of diplomatic negociations the acquiescence of Russia
and Europe as a whole in some peaceful compromise of the
Servian question by which Austrian fears of Servian aggression
and intrigue might have been removed for the future. Instead of
adopting this course, the Austro-Hungarian Government
resolved upon war. The inevitable consequence ensued. Russia
replied to a partial Austrian mobilization and declaration of war
against Servia by a partial Russian mobilization against Austria.
Austria met this move by completing her own mobilization, and
Russia again responded with results which have passed into
history.

Russia had no Right to Intervene.

On July 28th I saw Count Berchtold and urged as strongly as
I could that the scheme of mediation mentioned in your speech
in the House of Commons on the previous day should be
accepted as offering an honourable and peaceful settlement of
the question at issue. His Excellency himself read to me a
telegraphic report of the speech, but added that matters had
gone too far; Austria was that day declaring war on Servia, and
she could never accept the conference which you had
suggested should take place between the less interested
Powers on the basis of the Servian reply. This was a matter
which must be settled directly between the two parties
immediately concerned. I said his Majesty’s Government would
hear with regret that hostilities could not be arrested, as you
feared they would lead to European complications. I disclaimed
any British lack of sympathy with Austria in the matter of her
legitimate grievances against Servia, and pointed out that,
whereas Austria seemed to be making these the starting-point of
her policy, his Majesty’s Government were bound to look at the
question primarily from the point of view of the maintenance of
the peace of Europe. In this way the two countries might easily
drift apart.
His Excellency said that he, too, was keeping the European
aspect of the question in sight. He thought, however, that Russia
would have no right to intervene after receiving his assurance
that Austria sought no territorial aggrandisement. His Excellency
remarked to me in the course of his conversation that, though he
had been glad to co-operate towards bringing about the
settlement which had resulted from the ambassadorial
conferences in London during the Balkan crisis, he had never
had much belief in the permanency of that settlement, which was
necessarily of a highly artificial character, inasmuch as the
interests which it sought to harmonize were in themselves
profoundly divergent. His Excellency maintained a most friendly
demeanour throughout the interview, but left no doubt in my
mind as to the determination of the Austro-Hungarian
Government to proceed with the invasion of Servia.

Austria Yields at Last.

The German Government claim to have persevered to the
end in the endeavour to support at Vienna your successive
proposals in the interest of peace. Herr von Tschirschky
abstained from inviting my co-operation or that of the French and
Russian Ambassadors in carrying out his instructions to that
effect, and I had no means of knowing what response he was
receiving from the Austro-Hungarian Government. I was,
however, kept fully informed by M. Schebeko, the Russian
Ambassador, of his own direct negociations with Count
Berchtold. M. Schebeko endeavoured on July 28th to persuade
the Austro-Hungarian Government to furnish Count Szapary with
full powers to continue at St. Petersburg the hopeful
conversations which had there been taking place between the
latter and M. Sazonoff. Count Berchtold refused at the time, but
two days later (July 30th), though in the meantime Russia had
partially mobilized against Austria, he received M. Schebeko
again, in a perfectly friendly manner, and gave his consent to the
continuance of the conversations in St. Petersburg. From now
onwards the tension between Russia and Germany was much
greater than between Russia and Austria. As between the latter
an arrangement seemed almost in sight, and on August 1st I
was informed by M. Schebeko that Count Szapary had at last
conceded the main point at issue by announcing to M. Sazonoff
that Austria would consent to submit to mediation the points in
the Note to Servia which seemed incompatible with the
maintenance of Servian independence. M. Sazonoff, M.
Schebeko added, had accepted this proposal on condition that
Austria would refrain from the actual invasion of Servia. Austria,
in fact, had finally yielded, and that she herself had at this point
good hopes of a peaceful issue is shown by the communication
made to you on August 1st by Count Mensdorff, to the effect that
Austria had neither “banged the door” on compromise nor cut off
the conversations. M. Schebeko to the end was working hard for
peace. He was holding the most conciliatory language to Count
Berchtold, and he informed me that the latter, as well as Count
Forgach, had responded in the same spirit. Certainly it was too
much for Russia to expect that Austria would hold back her
armies, but this matter could probably have been settled by
negociation, and M. Schebeko repeatedly told me he was
prepared to accept any reasonable compromise.

Germany Enters the Lists.

Unfortunately, these conversations at St. Petersburg and
Vienna were cut short by the transfer of the dispute to the more
dangerous ground of a direct conflict between Germany and
Russia. Germany intervened on July 31st by means of her
double ultimatums to St. Petersburg and Paris. The ultimatums
were of a kind to which only one answer is possible, and
Germany declared war on Russia on August 1st, and on France
on August 3rd. A few days’ delay might in all probability have
saved Europe from one of the greatest calamities in history.
Russia still abstained from attacking Austria, and M.
Schebeko had been instructed to remain at his post till war
should actually be declared against her by the Austro-Hungarian
Government. This only happened on August 6th, when Count
Berchtold informed the foreign missions at Vienna that “the
Austro-Hungarian Ambassador at St. Petersburg had been
instructed to notify the Russian Government that, in view of the
menacing attitude of Russia in the Austro-Servian conflict, and
the fact that Russia had commenced hostilities against
Germany, Austria-Hungary considered herself also at war with
Russia.”

The Ambassadors Make their Exit.

M. Schebeko left quietly in a special train provided by the
Austro-Hungarian Government on August 7th. He had urgently
requested to be conveyed to the Rumanian frontier, so that he
might be able to proceed to his own country, but was taken
instead to the Swiss frontier, and ten days later I found him at
Berne.
M. Dumaine, French Ambassador, stayed on till August 12th.
On the previous day he had been instructed to demand his
passport on the ground that Austrian troops were being
employed against France. This point was not fully cleared up
when I left Vienna. On August 9th M. Dumaine had received
from Count Berchtold the categorical declaration that no Austrian
troops were being moved to Alsace. The next day this statement
was supplemented by a further one, in writing, giving Count
Berchtold’s assurance that not only had no Austrian troops been
moved actually to the French frontier, but that none were moving
from Austria in a westerly direction into Germany in such a way
that they might replace German troops employed at the front.
These two statements were made by Count Berchtold in reply to
precise questions put to him by M. Dumaine, under instructions
from his Government. The French Ambassador’s departure was
not attended by any hostile demonstration, but his Excellency
before leaving had been justly offended by a harangue made by
the Chief Burgomaster of Vienna to the crowd assembled before
the steps of the Town Hall, in which he assured the people that
Paris was in the throes of a revolution and that the President of
the Republic had been assassinated.
The British declaration of war on Germany was made known
in Vienna by special editions of the newspapers about midday
on August 5th. An abstract of your speeches in the House of
Commons, and also of the German Chancellor’s speech in the
Reichstag of August 4th, appeared the same day, as well as the
text of the German ultimatum to Belgium. Otherwise few details
of the great events of these days transpired. The Neue Freie
Presse was violently insulting towards England. The
Fremdenblatt was not offensive, but little or nothing was said in
the columns of any Vienna paper to explain that the violation of
Belgian neutrality had left his Majesty’s Government no
alternative but to take part in the war.
The declaration of Italian neutrality was bitterly felt in Vienna,
but scarcely mentioned in the newspapers.
On August 5th I had the honour to receive your instruction of
the previous day preparing me for the immediate outbreak of war
with Germany, but adding that, Austria being understood to be
not yet at that date at war with Russia and France, you did not
desire me to ask for my passport or to make any particular
communication to the Austro-Hungarian Government. You stated
at the same time that his Majesty’s Government of course
expected Austria not to commit any act of war against us without
the notice required by diplomatic usage.
On Thursday morning, August 13th, I had the honour to
receive your telegram of the 12th, stating that you had been
compelled to inform Count Mensdorff, at the request of the
French Government, that a complete rupture had occurred
between France and Austria, on the ground that Austria had
declared war on Russia, who was already fighting on the side of
France, and that Austria had sent troops to the German frontier
under conditions that were a direct menace to France. The
rupture having been brought about with France in this way, I was
to ask for my passport, and your telegram stated, in conclusion,
that you had informed Count Mensdorff that a state of war would
exist between the two countries from midnight of August 12th.

Traditional Austrian Courtesy.

After seeing Mr. Penfield, the United States Ambassador,
who accepted immediately in the most friendly spirit my request
that his Excellency would take charge provisionally of British
interests in Austria-Hungary during the unfortunate interruption
of relations, I proceeded, with Mr. Theo Russell, Counsellor of
his Majesty’s Embassy, to the Ballplatz. Count Berchtold
received me at midday. I delivered my message, for which his
Excellency did not seem to be unprepared, although he told me
that a long telegram from Count Mensdorff had just come in, but
had not yet been brought to him. His Excellency received my
communication with the courtesy which never leaves him. He
deplored the unhappy complications which were drawing such
good friends as Austria and England into war. In point of fact, he
added, Austria did not consider herself then at war with France,
though diplomatic relations with that country had been broken
off. I explained in a few words how circumstances had forced
this unwelcome conflict upon us. We both avoided useless
argument. Then I ventured to recommend to his Excellency’s
consideration the case of the numerous stranded British subjects
at Carlsbad, Vienna, and other places throughout the country. I
had already had some correspondence with him on the subject,
and his Excellency took a note of what I said, and promised to
see what could be done to get them away when the stress of
mobilization should be over. Count Berchtold agreed to, Mr.
Phillpotts, till then British Consul at Vienna under Consul-
General Sir Frederick Duncan, being left by me at the Embassy
in the capacity of Chargé des Archives. He presumed a similar
privilege would not be refused in England if desired on behalf of
the Austro-Hungarian Government. I took leave of Count
Berchtold with sincere regret, having received from the day of
my arrival in Vienna, not quite nine months before, many marks
of friendship and consideration from his Excellency. As I left I
begged his Excellency to present my profound respects to the
Emperor Francis Joseph, together with an expression of my
hope that his Majesty would pass through these sad times with
unimpaired health and strength. Count Berchtold was pleased to
say he would deliver my message.
Count Walterskirchen, of the Austro-Hungarian Foreign
Office, was deputed the following morning to bring me my
passport and to acquaint me with the arrangements made for my
departure that evening (August 14th). In the course of the day
Countess Berchtold and other ladies of Vienna society called to
take leave of Lady de Bunsen at the Embassy. We left the
railway station by special train for the Swiss frontier at 7 p.m. No
disagreeable incidents occurred. Count Walterskirchen was
present at the station on behalf of Count Berchtold. The journey
was necessarily slow, owing to the encumbered state of the line.
We reached Buchs, on the Swiss frontier, early in the morning of
August 17th. At the first halting place there had been some
hooting and stone throwing on the part of the entraining troops
and station officials, but no inconvenience was caused, and at
the other large stations on our route we found that ample
measures had been taken to preserve us from molestation as
well as to provide us with food. I was left in no doubt that the