Contents

The dielectric tensor

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).