Ambrosch-Draxl Optics Bse, optical properties wien2k

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Ambrosch-Draxl Optics Bse, optical properties wien2k

Attribution Non-Commercial (BY-NC)

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The program

Inputs / outputs

Examples

The GW approach

The Bethe-Salpeter equation

Core excitons

X-ray circular dichroism

Light-Matter Interaction

Light-Matter Interaction

Polarizability

susceptibility _

conductivity o

dielectric tensor

Light-Matter Interaction

Free electrons: the Lindhard formula

Bloch electrons

interband intraband

Light-Matter Interaction

Independent particle approximation

hv

v

c

Light-Matter Interaction

Complex dielectric tensor

Optical conductivity

Complex refractive index

Reflectivity

Absorption coefficient

Loss function

Light-Matter Interaction

Dielectric tensor

Optical conductivity

E

n

e

r

g

y

E

F

Light-Matter Interaction

Light-Matter Interaction

triclinic

monoclinic (o,|=90)

orthorhombic

tetragonal, hexagonal

cubic

Light-Matter Interaction

without magnetic field, spin-orbit coupling: cubic

with magnetic field z, spin-orbit coupling: tetragonal

KK

KK

KK

The Program

The Program Flow

x kgen dense mesh

x lapw1 Kohn-Sham states (higher E

max

)

x lapw2 -Fermi Fermi distribution

x optic momentummatrix elements

x joint tensor components

x kram optical constants

life time broadening

scissorsshift

Inputs

Al.inop

Ni.inop

2000 1 number of k-points, first k-point

-5.0 2.2 energy window for matrix elements

1 number of cases (see choices)

1 Re <x><x>

OFF write unsymmetrized matrix elements to file?

800 1 number of k-points, first k-point

-5.0 5.0 energy window for matrix elements

3 number of cases (see choices)

1 Re <x><x>

3 Re <z><z>

7 Im <x><y>

OFF

Choices:

1......Re <x><x>

2......Re <y><y>

3......Re <z><z>

4......Re <x><y>

5......Re <x><z>

6......Re <y><z>

7......Im <x><y>

8......Im <x><z>

9......Im <y><z>

Inputs

Al.injoint

1 18 lower and upper band index

0.000 0.001 1.000 E

min

, dE, Emax [Ry]

eV output units eV / Ry

4 switch

1 number of columns to be considered

0.1 0.2 broadening for Drude term(s)

choose gamma for each case!

0...JOINT DOS for each band combination

1...JOINT DOS sum over all band combinations

2...DOS for each band

3...DOS sum over all bands

4...Im(EPSILON) total

5...Im(EPSILON) for each band combination

6...intraband contributions

7...intraband contributions including band analysis

0 1 2 3 4 5 6

-20

-10

0

10

20

30

40

50

60

70

80

Rec

Imc

I=0.05eV

Silicon

Energy [eV]

Inputs

Al.inkram

Si.inkram

0.1 broadening gamma

0.0 energy shift (scissors operator)

1 add intraband contributions 1/0

12.6 plasma frequency

0.2 I(s) for intraband part

0.05 broadening gamma

1.00 energy shift (scissors operator)

0

....

Outputs

case.symmat

case.mommat

case.joint

case.epsilon

case.sigmak

case.refraction

case.absorp

case.eloss

Results

Example: Al

0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0

0

25

50

75

100

125

150

175

0 1000 2000 3000 4000 5000

12.0

12.1

12.2

12.3

12.4

12.5

12.6

12.7

12.8

e

p

k-points in IBZ

165k

286k

560k

1240k

2456k

3645k

4735k

I

n

t

e

r

b

a

n

d

I

m

c

Energy [eV]

Example: Al

0 10 20 30 40 50 60 70 80 90 100

0

1

2

3

4

5

165 k-points

4735 k-points

Experiment

N

e

f

f

[

e

l

e

c

t

r

o

n

s

]

Energy [eV]

Example: Al

0 5 10 15 20

0

20

40

60

80

100

120

total

intraband

interband

L

o

s

s

f

u

n

c

t

i

o

n

Energy [eV]

Example: Au

Example: Au

Examples: Ag, Au

W. S. M. Werner, M. R. Went, M. Vos, K. Glantschnig, and C. Ambrosch-Draxl

Phys. Rev. B 77, 161404(R) (2008).

Ag

Au

17 Elemental Metals

W. Werner, K. Glantschnig, and CAD

J. Phys. Chem. Ref. Data 38, 1013 (2009).

17 Elemental Metals

Overall excellent agreement in the entire

energy range (up to 100 eV)

New REELS data agree

much better with DFT

Details of the band

structure matter .

W. Werner, K. Glantschnig, and CAD

J. Phys. Chem. Ref. Data 38, 1013 (2009).

People

C. Ambrosch-Draxl and J. O. Sofo

Linear optical properties of solids within the full-potential linearized

augmented planewave method

Comp. Phys. Commun. 175, 1-14 (2006).

Robert Abt

Exploring the Core Region

A polarized photon beam excites electrons

of different spin with different cross sections

X-Ray Magnetic Circular Dichroism

2p

1/2

2p

3/2

25% 63% 75% 37%

Right

Left

25% 63% 75% 37%

exchange

splitting

SO splitting

XMCD

L. Pardini, F. Manghi, V. Bellini, and C. Ambrosch-Draxl,

in Linear and Chiral Dichroism in the Electron Microscope,

Edt. P. Schattschneider, 2011).

Right

Left

Theory

Experiment

I

n

t

e

n

s

i

t

y

[

a

r

b

.

u

n

i

t

s

]

Energy [eV] Energy [eV]

Beyond

Elemental Metals: Ag

Interband transition onset:

Can Functionals Help?

Beyond the Ground State

Ground state

Excited state

Many-body treatment needed

2 routes

hv

Probing Electronic States

hv

v

c

N-1 electrons

v

c

N+1 electrons

The quasi horse according to Richard D. Mattuk

The Quasiparticle Concept

The Quasiparticle Concept

The quasiparticle equation

The Kohn Sham equation

G

0

W

0

G = G

KS

+

G

0

= G

KS

The GWApproach

All-electron & pseudopotential results

R. Gmez-Abal, X. Li, M. Scheffler, and CAD, PRL 101, 036402 (2008).

G

0

W

0

Beyond

Effective H atom

effective mass m*

dielectric constant c

hv

v

c

The Bethe-Salpeter Equation

Two-particle wavefunction

Effective two-particle Schrdinger equation

KS states from GS calculation

The Bethe-Salpeter Equation

Diagonal term

Direct term- attractive

Exchange term- repulsive

The Bethe-Salpeter Equation

Bethe-Salpether equation (BSE)

Independet particle approximation (IPA)

The Bethe-Salpeter Equation

P. Puschnig and C. Ambrosch-Draxl, Phys. Rev. Lett. 89, 056405 (2002).

P. Puschnig and C. Ambrosch-Draxl, Phys. Rev. B 66, 165105 (2002).

The Bethe-Salpeter Equation

Typical approach:

LAPW allows for a BSE treatment

How well do both approaches compare?

For deep core states they are basically

equivalent

Whataboutsemi-core levels?

J. J. Rehr, J. A. Soininen, and E. L. Shirley, Phys. Scr. T115, 207 (2005).

The Bethe-Salpeter Equation

Li K edge in LiF

Core Excitations

Exp.: K. Handa et al., Memoirs of the SR Center Ritsumeikan University 7, 3 (2005).

W. Olovsson, I. Tanaka, T. Mizoguchi, P. Puschnig, and CAD, PRB 79, 041102(R) (2009).

Status of Codes

Independent-particle approximation

XMCD

GW

BSE

CAD and J. O. Sofo, CPC 175, 1-14 (2006).

H. Jiang, R. Gmez-Abal, X. Li, Ch. Meisenbichler, CAD, and M. Scheffler,

CPC to be published.

P. Puschnig and CAD, Phys. Rev. B 66, 165105 (2002).

L. Pardini, V. Bellini, CAD, and F. Manghi, submitted to CPC (preprint).

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