Invited Paper

Spin-orbit coupling in graphene structures

Denis Kochan, Martin Gmitra and Jaroslav Fabian
Institute for Theoretical Physics
University Regensburg
93040 Regensburg, Germany

ABSTRACT
The electronic band structure of graphene monolayer and bilayer in the presence of spin-orbit coupling and
transverse electric field is analyzed emphasizing the roles of three complementary approaches: first-principles
calculations, symmetry arguments and tight-binding approximation. In the case of graphene monolayer, the
intrinsic spin-orbit coupling opens a gap of 24 µeV at the K(K0 )-point. The dominant physical mechanism
governing the intrinsic spin-orbit interaction originates from d and higher carbon orbitals. The transverse electric
field induces an additional extrinsic (Bychkov-Rashba-type) splitting of typical value 10 µeV per V/nm. In the
case of graphene bilayer; the intrinsic spin-orbit coupling splits the band structure near the K(K0 )-point by
24 µeV. This splitting concerns the low-energy valence and conduction bands (two bands closest to the Fermi
level). It is similar to graphene monolayer and is also attributed to d orbitals. An applied transverse electric field
leaves the low-energy bands split by 24 µeV independently of the applied field, this is the interesting and peculiar
feature of the bilayer graphene. The electric field, instead, opens a semiconducting band gap separating these
low-energy bands. The remaining two high-energy bands are directly at K(K0 )-point spin-split in proportion to
the electric field; the proportionality coefficient is given by value 20 µeV. Effective tight-binding and spin-orbit
hamiltonians describing graphene mono- and bi-layer near K point are derived from symmetry principles.
Keywords: Spin-orbit coupling, monolayer & bilayer graphene

1. INTRODUCTION
Spin-orbit coupling is the most important interaction affecting electronic spin transport in nonmagnetic materials.
The use of graphene structures in spintronics applications1, 2 would require detailed knowledge of graphene’s spin-
orbit coupling effects, as well as discovering ways of increasing and controlling them. The basic (orbital) electronic
structures of graphene mono- and bi-layers are relatively well understood. What is not a priory known is an
effect of the realistic spin-orbit interaction on the electronic spectrum, especially when gated or affected by a
substrate. The spin-orbit effects and their tunability are important not only for the electronic band structure and
its topology, but also for understanding phenomena as spin relaxation,3–5 spin Hall effect,6 magnetoanisotropy,
weak (anti)localization, spin-based quantum computing.7 The aim of this review-like paper is to summarize our
main findings concerning the spin-orbit effects in gated monolayer8–10 and bilayer11 graphenes.
Carbon atoms in graphene monolayer are arranged in a honeycomb lattice which comprises two triangular
Bravais lattices with the lattice constant a = 2.46Å; hence the unit graphene cell hosts two carbon atoms,
standardly denoted as A and B. The corresponding reciprocal lattice is again honeycomb, with two nonequivalent
mutually time-reversal vertices K and K0 . These two represent the Fermi momenta of a neutral graphene.12–17
The states relevant for transport are formed by the carbon π-orbitals. The energy–momentum dispersion of the
valence and conduction π-bands near K(K0 ) point forms two touching cones whose tips meet directly at K(K0 ),
as illustrated in Fig. 1. The Bloch π-band states are formed predominantly by the carbon pz orbitals (with z-axis
perpendicular to the graphene plane), but the π-band symmetry allows also higher π-type atomic orbitals like
dxz ± idyz . These are important for spin-orbit effects. The other three occupied valence states of carbon atom
form deep-lying energy σ-bands by sp2 hybridization. They are responsible for the robustness of graphene’s
structure. These essentials of the electronic band structure of graphene were worked out many decades ago.12–17
E-mail(s): denis.kochan@ur.de, martin.gmitra@ur.de, jaroslav.fabian@ur.de

Spintronics V, edited by Henri-Jean Drouhin, Jean-Eric Wegrowe, Manijeh Razeghi,

Proc. of SPIE Vol. 8461, 84610L · © 2012 SPIE · CCC code: 0277-786/12/$18 · doi: 10.1117/12.930947

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 15 pz
px+py
10 s
5

ε - εF [eV]
0
-5
-10
-15
-20
K Γ M K

Figure 1. Left: Carbon atoms form a honeycomb lattice with two atoms in the unit cell. The first Brillouin zone of the
reciprocal lattice contains two nonequivalent Dirac points, K and K0 . The relevant conduction and valence π-bands at
the Fermi level form two touching cones meeting at K(K0 ), the figure is adopted from [8].
Right: First-principles computation of the band structure of graphene monolayer along the high symmetry lines in the
Brillouin zone. The size of the symbols corresponds to the contribution of the given carbon atomic orbital to the Bloch
eigenstate with the given momentum and the solid lines are tight-binding model solutions, the figure is adopted from [10].

The linear energy-momentum-dispersion breaks down when one includes spin-orbit coupling. The most
important modification to the band structure is the opening of a gap at K(K0 ). The magnitude of this gap has
been believed to be 1 µeV. This (under)estimate comes from the mechanism which considers σ-π mixing; the
coupling of σ-π mixing is proportional to the second power of the intrinsic carbon atom spin-orbit interaction
of p orbitals, whose value is about 10 meV. However, it was commented by Slonczewski16, 18 that there are d
and higher carbon orbitals that should give more dominant contributions under mechanism, whose coupling
would be linearly proportional to the intrinsic carbon atom spin-orbit interaction. This is indeed what we found
from first-principles8 and confirmed theoretically from the extended tight-binding calculation,10 which took into
account all s, p and d carbon orbitals. The spin-orbit induced gap jumps from 1 to 24 meV. This qualitative
and quantitative features are presented in Fig. 2, where one can see the effect of d-orbitals on spin-splitting and
also how the effect scales with the rippling of the graphene sheet. More severe spin-orbit effects occur when
graphene is subject to transverse electric fields that come either from the substrate or electric gate. We discuss
these features in the section devoted to spin-orbit in graphene monolayer.
The AB-stacked bilayer graphene has attracted wide attention since it has a tunable gap caused by a transverse
electric field.19–21 Although the gap seems to saturate at circa 0.3 eV, the possibility to turn on and off the
electronic transport makes the bilayer graphene a promising material for various spintronics applications.
The AB-stacked graphene bilayer comprises two graphene sheets which are vertically spaced by 3.35Å and
mutually shifted with respect to each other, see Fig. 3. Thus the unit cell of bilayer graphene counts four carbon
atoms standardly denoted as A1 , B1 , A2 , B2 . The reciprocal lattice of the bilayer graphene is identical with the
graphene monolayer including the notion of high symmetry points. The π-band Bloch states are again dominantly
formed from the atomic pz orbitals residing on bilayer carbons. The interlayer coupling of two graphene sheets in
the AB-stacked bilayer produces parabolic bands around the K(K0 ) point what contradicts the linear dispersion
in graphene monolayer, see Fig. 4. Without the spin-orbit coupling two low-energy bands (closest to the Fermi
level) remain spin-degenerate. They are formed from pz orbitals residing on atoms B1 and A2 , which are not in
the direct interlayer contact. The high-energy valence and conduction bands which stay away from the Fermi
level are formed from pz orbitals on atoms A1 and B2 , which stay in the direct interlayer positions. The valence
high-energy band represents bonding and the conduction high-energy band the antibonding combination11 of
the corresponding Bloch wave functions, which are generated from the participating atomic sites A1 and B2 .

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 eR Universität Regensburg

100
without SOC -
with SOC
50




-100
1 0.5 0 0.5 1.0

eR
k [10-5A-1]

Figure 2. Left: Spectral gap, denoted as 2λI opened by spin-orbit interaction at the graphene K point from first-principles
Universität Regensburg
calculations. Spin-orbit interaction rounds the conical band structure near the Dirac point.
Right: Calculated spectral gap at K in the mini-ripple configuration (shown in inset), as a function of the relative
corrugation with respect to the pristine lattice constant a, the figure is adopted from [8].

V SEE
o

0.4

Figure 3. Sketch of the AB-stacked bilayer graphene. The filled circles represent the carbon atoms on two sublattices A
and B, respectively. Index 10.06
stands for the bottom and index 2 for the top carbon-mono-layers.
0.05
Applying a transverse0.04
electric field an orbital gap opens separating the conduction and valence bands, see
Fig. 4. This has a relatively simple explanation; the applied voltage places the bottom-0.2
and top layers on different
0.03
electrostatic potentials and hence changes the on-site energies of involving pz orbitals, what manifests itself as
the gap opening. 0.02
0.01interaction the situation at K(K0 ) changes. Intrinsic spin-orbit coupling leads to
Including the spin-orbit
anticrossing of the low-energy0s'bands with the value of 24 µeV, as in the single-layer -0.4
graphene. This splitting is
due to the presence of d orbitalso in the
1 2 3 114 Removing
π-bands. 5 6 d7(and8 higher)
9 10 orbitals from calculation, the gap is
mostly reduced to 1 µeV, the typical value coming E [V/nm]
from the σ-π mixing. The high-energy bands are unaffected
by the intrinsic spin-orbit and remain spin-degenerate. K M
Electric field opens the gap and in addition, the extrinsic spin-orbit coupling emerges because of the lack of
structural symmetry what leads to further spin splittings. This extrinsic splitting is peculiar in bilayers due to
interlayer orbital effects.
For the low-energy bands at the K(K0 ) point, the extrinsic spin splitting is independent of the electric field
(at typical field magnitudes), with the value of 24 µeV. This value has its origin in the intrinsic graphene spin-

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 G˜ K ™M G˜ K ™M
0.6 0.6
Ha L Ha L
0.4 0.4

0.2 0.2

¶-¶ F @eVD
¶-¶ F @eVD

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6
-50. -25. 0. 25. 50. -50. -25. 0. 25. 50.
-3
k  K ´ 10 k  K ´ 10 -3

Figure 4. Left: Spectrum of the bilayer graphene near the K point in zero electric field. The low-energy bands (formed
from pz orbitals on atoms B1 and A2 ) become parabolic and touch each other at K point, the figure is adopted from [11].
Right: The applied transverse electric field places the bottom and top layers to different electrostatic potentials and opens
the gap. Spectrum is shown for the electric field intensity 1 V/nm, the figure is adopted from [11].

splitting. Away from K(K0 ) the extrinsic spin-orbit coupling begins to dominate, giving the splitting which scales
linearly by 10 µeV per field increment 1V/nm.
For the high-energy bands the extrinsic spin-orbit removes the spin-degeneracy at the K(K0 ) point. Contrary to
the low-energy bands which are spin-split independently of the applied field, the extrinsic spin-splitting of the
high-energy bands depends on the field; the proportionality coefficient is given by value of 20 µeV.
The global map of spin-splittings “evolution” in the bilayer graphene at K(K0 ) point depending on the applied
M in Fig. 5. Figure 6 shows ab-initio computed spin-orbit splittings for the
transverse electric field is presented
0.6
low-energy (left)
a and high-energy (right) valence (red lines) and conduction (blue lines) bands emphasizing their
striking sensitivity to the presence (solid lines) or absence (dashed lines) of d orbitals. We see that spin-splittings
0.4 without d orbitals are very strongly suppressed. Thus we have proved from first-principles calculations
at K point
their importance for spin-orbit interaction on graphene structures.
0.2
The model hamiltonian governing the spin-orbit coupling in the bilayer graphene near the K point will be
eV

discussed in the last section.

0.0
Let us shortly comment our first-principles calculations strategy. To investigate the electronic band structure
of graphene mono- and bi- layers in the presence of spin-orbit coupling and external perpendicular electric field
0.2
we employ the full potential linearized augmented plane waves (LAPW) method based on density functional
theory. For exchange-correlation effects we used the generalized gradient approximation (GGA).23 In our three-
22
0.4 calculation the two-dimensional graphene sheets of the lattice constant a = 2.46Å are separated by
dimensional
the vertical distance 20 Å, large enough for ignoring the inter-sheet tunneling. Integration in the reciprocal space
0.6
was performed by the modified Blöchl tetrahedron scheme, taking the mesh of 33 × 33 k-points in the irreducible
50.wedge.
Brillouin zone 25.As the
0. plane-wave
25. 50. cut-off we took 9.87 Å−1 . The 1s core states were obtained by solving
the Dirac equation, while the spin-orbit
3 coupling for the valence electrons was treated within the muffin-tin

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 eR Universität Regensburg

0=
CM* 0=
CM* 0=
CN*

O< (P

Figure 5. Spin-splittings of the bilayer graphene directly at the K point, left—energy spectrum without spin-orbit coupling
and external electric field, middle—the effect of the intrinsic spin-orbit splitting without electric field, right – extrinsic spin-
orbit splitting in uniform perpendicular electric field – the high-energy bands are spin-split proportionally to the applied
voltage, contrary to low-energy ones which stay split by 24 µeV. The orbital effect of the applied voltage manifests as
band gap opening.

25
20
20
energy [µeV]

15
energy [µeV]

15
10
10

5 5

0 0
Γ K M Γ K M

Figure 6. First-principles calculation of spin-splittings of the low-energy bands (left) and high-energy bands (right) of
bilayer graphene and their dependence on presence (solid lines) or absence (dashed lines) of d and higher orbitals. The
valence bands are drawn in red and the conduction ones in blue, the electric field of 1 V/nm is considered.

radius of 1.34 a.u. by the second variational method. Finally, external transverse electric field was included as
a periodic zigzag electric potential added to the exchange-correlation functional.24
The main results concerning the electronic band structures of graphene mono- and bi-layer in the presence of
external field and spin-orbit coupling were presented. In what follows we focus on effective model hamiltonians
which are capable to describe the observed band structure phenomena, both on the orbital and spin-orbital
energy scales. We concern ourselves to the part of the Brillouin zone in the neighborhood of K(K0 ) point, since
this region is relevant for transport. We firstly discuss the monolayer graphene and then proceed with graphene
bilayer.

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 2. SPIN-ORBIT COUPLING IN GRAPHENE - MODEL HAMILTONIAN
The effective Hamiltonian describing the pz -orbital sector of graphene monolayer consists of two parts. The
standard orbital part HTB is constructed within the tight-binding nearest-neighbors approximation, where the
value of the hopping integral γ0 = 2.6 eV. Using the Bloch states basis |A(k) ↑i, |A(k) ↓i, |B(k) ↑i, |B(k) ↓i
constructed from the atomic site pz -orbitals residing on sublattices A and B, respectively, one can write for any
quasi-momentum k the tight-binding orbital hamiltonian as follows:
 
  0 0 γ0 f (k) 0
0 γ0 f (k)  0 0 0 γ0 f (k) 
HTB (k) = ∗ ⊗ s0 =  ∗
. (1)
γ0 f (k) 0  γ0 f (k) 0 0 0 
0 γ0 f ∗ (k) 0 0

Here s0 is the unit matrix in the spin space and the orbital tight-binding structural function f (k) reads:

f (k) = 1 + e−ik·R2 + eik·R3 . (2)

√ √
R1 = a(1, 0), R2 = a2 (−1, − 3) and R3 = a2 (−1, 3) are the basis translational vectors for the hexagonal lattice.
Expanding tight-binding hamiltonian HTB (k) in the vicinity of K(K0 ) point (± 3a4
π, 0), the explicit formula will
be provided later, we get celebrated “Dirac-like” hamiltonian, which is linear in momenta. This hamiltonian
governs the conical dispersion relation12–17 valid near K(K0 ) point.
Spin-orbit part HSO (k) can be derived from symmetry considerations. The point group symmetry of graphene
monolayer without external field is D6h . This point symmetry group reduces to C6v when the uniform perpen-
dicular electric field is applied, since we lose space inversions. The full electrostatic potential U which would
enter the one-particle hamiltonian comprises interaction from the hexagonal lattice of carbon atoms and external
electric field (if applied) and should be invariant w.r.t. the given point group symmetry. The invariance of U
implies invariance of the general spin-orbit hamiltonian
~

HSO = ∇U × p̂ · ŝ . (3)
4m2 c2
Examining transformational properties of the Bloch states |A(k) ↑i, |A(k) ↓i, |B(k) ↑i, |B(k) ↓i with respect
to the given point group (D6h in the case of zero electric field, and C6v in the non-zero electric field) one can
realize which matrix elements: hX(k)σ|HSO |Y (k)σ 0 i survive (symbols X and Y run over the sublattice degrees
of freedom {A, B} and σ and σ 0 over the spin ones {↑, ↓}). Proceeding as described one arrives at the effective
spin-orbit hamiltonian, which in the given Bloch basis reads:

iλBR w∗ (−k)
 
λI u(k) 0 0
 0 −λI u(k) iλBR w(k) 0 
HSO (k) =  . (4)
 0 −iλBR w∗ (k) −λI u(k) 0 
−iλBR w(−k) 0 0 λI u(k)

The off-diagonal elements are not presented for zero electric field (λBR = 0), i.e. for the full point group symmetry
D6h . They appear only in the case of non-zero electric field and cause the extrinsic spin-orbit effects. Spin-orbit
couplings λI and λBR are real and their magnitudes specify strengths of the intrinsic and extrinsic (Bychkov-
Rashba-like) spin-orbit effects. Spin-orbital structural functions u(k) and w(k) of the hexagonal lattice (ignoring
terms further than next-nearest-neighbors) are given as follows:
2  
u(k) = − √ sin k · R1 + sin k · R2 + sin k · R3 , (5)
3 3
1 2π 2π
1 + ei 3 +ik·R2 + e−i 3 −ik·R3 ,

w(k) = (6)
3
The effective Hamiltonians given by Eqs. (1) and (4) are valid for any k-vector. In practice, however, one
is interested to describe the band structure near the K or K0 point. In this case, one can linearize the full

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 Figure 7. Extrinsic (Bychkov-Rashba-like) spin-orbit coupling parameter λBR as a function of the electric field. The slope
is 9.9 µeV per V/nm, the figure is adopted from [8].

hamiltonian HTB (k) + HSO (k) keeping only first non-zero terms. In what follows we provide the linearized
4
hamiltonians only near K point, i.e. for k = ( 3a π, 0) + (px , py ). In this case

HSO = λI σz sz + λBR (σx sy − σy sx ) (7)

and the “Dirac-tight-binding” hamiltonian reads:

HTB = ~vF (κσx px + σy py )s0 , where the Fermi velocity vF = 32 γ0 a = 0.833 × 106 m/s . (8)

Here (s0 , s) stands for unit and Pauli matrices acting in the spin space and (σ0 , σ) stands for the unit and Pauli
matrices acting in the pseudospin (sublattice) space. The corresponding eigenvalue problem can be easily solved
giving the spectrum as a function of (px , py ) and λI and λBR and band index. This problem was analyzed, for
example, in [8]. There was provided very detailed ab-initio study determining the values of spin-orbit coupling
strengths λI and λBR and the dependence of λBR on the applied voltage, see Fig. 7. One of the main result is
shown in Fig. 8. It displays a variety of the band structure topologies of graphene near K point, tunable by
electric field. The intrinsic case (zero external field) shows a splitting of the Dirac cones at the K point into
two “rounded” cones, with the gap of 2λI = 24 µeV. The bands are two-fold degenerate due to the presence of
time reversal and space inversion symmetries.2 Transverse electric field breaks the latter symmetry, resulting in
a extrinsic spin-splitting 2λBR of the energy levels: for each momentum at a given band there are two states
with energy differing by 2λBR . This extrinsic splitting is akin to the Bychkov-Rashba (BR) spin-orbit coupling
in semiconductor heterostructures.25 The band structure of graphene in the presence of transverse electric
field depends rather strongly on the interplay of the intrinsic and extrinsic spin-orbit coupling effects. As the
magnitude of the electric field increases, we found the topologies shown in Fig. 8. If the BR splitting is lower
than the intrinsic one, the spectral gap gets smaller. The electron branch of the spectrum is still degenerate at
K(K0 ); in contrast, the hole branch is split by 2λBR . This topology can give a quantum spin Hall insulator.6
Curiously, as the electric field is such that λBR = λI , one of the hole branches rises, forming a genuine touching
cones structure of massless fermions with one of the electron branches. The two remaining branches are parabolic
(massive). For fields such that λBR > λI , all the branches are again parabolic, with a degeneracy of one electron
and one hole band.

3. SPIN-ORBIT COUPLING IN GRAPHENE BILAYER - MODEL HAMILTONIAN

The approach employed in the previous section for obtaining the effective spin-orbit interaction can be used
also for graphene bilayer. Since the unit cell now hosts four carbon atoms A1 , B1 , A2 , B2 and each offer two
(spin ↑ and ↓) pz -electrons, our effective basis reads eight Bloch wave functions: |A` (k) ↑i, |A` (k) ↓i, |B` (k) ↑i,
|B` (k) ↓i, where ` serves as the layer index, i.e. ` = {1, 2}.

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 Figure 8. Band structure topologies of graphene. Transverse electric field changes the topology of the bands near K(K0 ).
(a) Zero electric field. (b) Electric field of magnitude E = 1.0 V/nm. (c) E = 2.44 V/nm. (d) E = 4.0 V/nm. The
first-principles results are represented by circles (the Fermi level is at zero). The curves are fits to the analytical model,
the figure is adopted from [8].

Figure 9. The hopping parameters γ0 , γ1 , γ3 , and γ4 according to the Slonczewski-Weiss-McClure convention. Atoms B1
and B2 are connected by the parameter γ4 (not shown on the figure), the figure is adopted from [11].

Within the given Bloch basis the k-dependent tight-binding (orbital) hamiltonian reads:

γ0 f (k) γ4 f ∗ (k)
 
∆+V γ1
 γ0 f ∗ (k) +V γ3 f (k) γ4 f ∗ (k) 
HTB (k) =  ∗
 ⊗ s0 . (9)
 γ4 f (k) γ3 f (k) −V γ0 f (k) 
γ1 γ4 f (k) γ0 f ∗ (k) ∆ − V

The structural function f (k) is given by Eq. (2), s0 is the identity matrix in spin space and the geometry of
the bilayer orbital hoppings γ0 , γ1 , γ3 and γ4 is shown in Fig. 9. It is important to emphasize that hamiltonian
(9) is valid for gated bilayer; the on-site pz energies within the bottom layer are increased by a screened gating
potential V , contrary to the on-site pz energies within the top layer, which are decreased by V . Since the atom
sites A1 and B2 are in the direct interlayer contact compared to mutually “far away” atoms B1 and A2 , we have
introduced the new on-site parameter ∆, which accounts for this interlayer discrepancy.
Reference [11] summarizes our ab-initio bilayer calculations for various strengths of external field. Moreover,
we fitted these first-principles data to our TB hamiltonian and we obtained dependence of the tight-binding

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 TB ∆ γ0 γ1 γ3 γ4 2V

E =0 0.0097 2.6 0.339 0.28 -0.140 0

E = 25 mV/nm 0.0096 2.6 0.339 0.28 -0.145 0.0013
E = 1 V/nm 0.0096 2.6 0.339 0.25 -0.165 0.1059
E = 6 V/nm 0.0094 2.6 0.343 0.29 -0.143 0.6238
E = 10 V/nm 0.0092 2.6 0.348 0.26 -0.100 0.9572

Table 1. Tight-binding (TB) parameters in the units of eV’s obtained by fitting the band structure to the first-principles
calculations. The signs of the TB parameters are chosen to be consistent with the Slonczewski-Weiss-McClure parametriza-
tion.26 The presented values of the TB parameters are similar to those found elsewhere,27–30 and are consistent with the
values of Ref. [19] obtained from bilayer band-structure calculation using the WIEN2k code.

parameters on the applied field intensity. Table 1 represents our findings and Fig. 4 shows ab-initio data (circles)
and the model computed (solid lines) band structures for bilayer graphene near K point.
The spin-orbit hamiltonian HSO (k) for the bilayer graphene can be derived in full generality analogously
as in the case of graphene monolayer. The point group symmetry of the bilayer without the external electric
field is D3d . This point symmetry group reduces further to C3v , when the perpendicular electric field is applied.
Examining the transformational properties of the general spin-orbit Hamiltonian, Eq. (3), and of the Bloch states
|A` (k) ↑i, |A` (k) ↓i, |B` (k) ↑i, |B` (k) ↓i (` = {1, 2}) w.r.t. given point group, we can deduce matrix elements
of the effective bilayer spin-orbit hamiltonian. The full k-dependent hamiltonian in C3v case is lengthy, since
it counts fifteen spin-orbit parameters.11 To avoid mainly long transcriptional complications we focus here only
on its linearized part, which is valid near K point. Such linearized expression can be considered as the bilayer
equivalent of the monolayer linearized Eq. (7). The nonzero matrix elements of the spin-orbit hamiltonian at K
point in the presence of the external field are summarized in Table 2, ten λ parameters form the set of bilayer
spin-orbit couplings.
The up-left and down-right sub-matrixes within Table 2 represent the intralayer spin-orbit hamiltonians for the
bottom and top layers of gated graphene bilayer. Let us concentrate on the up-left part which corresponds to the
bottom layer (the down-right can be treated simultaneously). The off-diagonal term λBR can be identified with
the extrinsic (Bychkov-Rashba type) spin-orbit coupling known from the single-layer graphene; the bottom layer
“feels” a field produced by the top layer plus eventually an external electric field. Hence, without the external
field one should expect that bottom λBR 6= 0. Moreover, without the external field λBR = λ0BR , sice the top
layer interferes bottom layer equally as the bottom layer the top one. We see that the bottom diagonal matrix
elements have two different intrinsic strengths λI1 and λI2 (or λ0I1 and λ0I2 for the top layer). This is because
the bottom atomic-site A1 is affected “in a different way” by the direct interlayer neighbor atom B2 , then the
atomic site B1 . Again without the external electric field λI1 = λ0I1 and λI2 = λ0I2 , since bottom and top layers
become equivalent by connecting inversion symmetry A1 ↔ B2 and B1 ↔ A2 , see Fig. 9.
The off-diagonal up-right and down-left sub-matrixes in Table 2 correspond to interlayer spin-orbit couplings.
There is not an intuitive way to say which matrix element would become zero in zero electric field. Our analyzes
showed11 that in the absence of the field λ1 = 0 = λ3 and λ4 = λ04 . These statements are consequence of the
fact that there is present inversion symmetry and time-reversal. So in total the spin-orbit interaction in the
bilayer graphene without the external field simplifies and the matrix has just four spin-orbit parameters λI1 , λI2 ,
λBR = λ0BR and λ4 = λ04 . For the zero-electric case our results become identical with those in Ref. [31].
In the bilayer paper [11] we fitted the relevant spin-orbit parameters in the presence of external electric field
near K point. The result with the numerical values of parameters is provided in Table 3. Figure 10 shows
first-principles computed (solid lines) and effective model fitted (dashed lines) spin-splittings of the low-energy
and high-energy bands near the K point for various strengths of the applied field. Only the ab-initio data for the

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 SOC |A1 (K) ↑i |A1 (K) ↓i |B1 (K) ↑i |B1 (K) ↓i |A2 (K) ↑i |A2 (K) ↓i |B2 (K) ↑i |B2 (K) ↓i

hA1 (K) ↑ | λI2 0 0 0 0 iλ4 λ1 0

hA1 (K) ↓ | 0 −λI2 iλBR 0 0 0 0 −λ1

hB1 (K) ↑ | 0 −iλBR −λI1 0 0 0 0 −iλ04

hB1 (K) ↓ | 0 0 0 λI1 iλ3 0 0 0

hA2 (K) ↑ | 0 0 0 −iλ3 λ0I1 0 0 0

hA2 (K) ↓ | −iλ4 0 0 0 0 −λ0I1 −iλ0BR 0

hB2 (K) ↑ | λ1 0 0 0 0 iλ0BR −λ0I2 0

hB2 (K) ↓ | 0 −λ1 iλ04 0 0 0 0 λ0I2

Table 2. Spin-orbit matrix elements in the bilayer graphene in the presence of external electric field computed at K point.

SOC 2λI1 2λI2 1

2 (λBR + λ0BR ) 1
2 (λBR − λ0BR ) λ1 λ3 1
2 (λ4 + λ04 ) 1
2 (λ4 − λ04 )

E =0 24 20 5 0 0 0 -12 0
E = 25 mV/nm 24 20 5 0.25 0 0.038 -12 -0.075
E = 1 V/nm 24 20 5 10 0 1.5 -12 -3
E = 6 V/nm 24 20 5 60 0 9 -12 -18
E = 10 V/nm 24 20 5 100 0 15 -12 -30

Table 3. Spin-orbit (SO) coupling parameters entering the hamiltonian in Table 2 measured in the units of µeV. They
are obtained by fitting the first-principles computed spin-splittings of the bilayer graphene near the K point to the model
hamiltonian. Analyzes shows that with the high accuracy 2λI1 ' 2λ0I1 and 2λI2 ' 2λ0I2 .

low-energy valence and conduction bands (figure at left) were fitted using the spin-orbit hamiltonian, Table 2.
After the fitting of these low-energy bands as a check of robustness of our model, we computed the model spin-
splittings for the high-energy bands. The accuracy by which the model data (dashed lines) fit the ab-initio data
(solid lines) can be seen on the right of Fig. 10.

4. CONCLUSION
We have showed by performing detailed ab-initio calculations in mono- and bi-layer graphene structures that d
and higher orbitals play most prominent roles in understanding the spin-orbit interaction. We have developed
successful effective model hamiltonians which are capable to describe the first-principles results both on the

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 low-energy valence low-energy conduction high-energy valence high-energy conduction
Γ K M Γ K M Γ K M Γ K M
30 20
1 V/nm 15
20
10
10 5
1 V/nm

spin splitting [µeV]

spin splitting [µeV]

0 0
40 4 V/nm 40

20 20
4 V/nm
0 0
6 V/nm 60
40
40
20 20
6 V/nm
0 0
-40 -20 0 20 40 -40 -20 0 20 40 -40 -20 0 20 40 -40 -20 0 20 40
−3 −3 −3 −3
k/K × 10 k/K × 10 k/K × 10 k/K × 10

Figure 10. Left: Best fitting tight-binding plus spin-orbital model. Calculated spin splittings of the low-energy valence and
conduction bands. First-principles results are shown as solid lines, while the model data, including all possible spin-orbit
parameters, are dashed.
Right: Calculated spin splittings of the high-energy valence and conduction bands. First-principles results are shown as
solid lines, while the model calculations, using the best fitting parameters from Table 3, are dashed.

orbital and spin-orbital energy scales. The method we have employed comprises three perspectives: ab-initio
techniques, underlying symmetry considerations and tight-binding approach.

ACKNOWLEDGMENTS
We acknowledge support from the DFG SFB 689.

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