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Claudia draxl Why co core spectroscopy? State te of of th the - - PowerPoint PPT Presentation
Claudia draxl Why co core spectroscopy? State te of of th the - - PowerPoint PPT Presentation
Claudia draxl Why co core spectroscopy? State te of of th the art methodolo logy gy Spe c tra Ba nd struc ture Gro und sta te Struc uctur tural fing ngerp erpri rints W. Olovsson et al., PRB 83 , 195206 (2011). Struc uctur tural
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State te of
- f th
the art methodolo logy gy
Spe c tra Ba nd struc ture Gro und sta te
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Struc uctur tural fing ngerp erpri rints
- W. Olovsson et al., PRB 83, 195206 (2011).
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Struc uctur tural fi fing ngerp erpri rints
- C. Cocchi et al., PRB (2016).
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Struc uctur tural fing ngerp erpri rints
- C. Cocchi et al., PRB (2016).
- C. Vorwerk, C. Cocchi, and CD
Layer Optics: Microscopic modeling of optical coeffcients in layered materials
- Comp. Phys. Commun.
201, 119 (2016).
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Beth Bethe-Salp alpeter eq equa uation
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Beth the-Salpe peter r equat quation
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Ca Carb rbon-bas ased materials als
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Organic ic molecul ules
N 1s
- C. Cocchi & CD, PRB 92, 205105 (2015).
Moldt et al. Langmuir 31, 1048 (2015)
π* (LUMO) π* (LUMO+n)
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XAS S of
- f mole
lecu cule les & SAM & SAMs
3 tra nsitio ns Pe a k po sitio ns unc ha ng e d Simila r inte nsitie s o f A & C
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XAS S of
- f mole
lecu cule les & SAM & SAMs
Mixing o f tra nsitio ns
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Alte terna rnatives es?
Spe c tra Ba nd struc ture Gro und sta te
̶ +
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Co Core re-hole vs vs BS BSE
- W. Olovsson, et al.,
PRB 79, 041102(R) (2009).
- T. Mizoguchi, et al.,
Ultramicroscopy 106, 1120 (2006) .
- W. L. O’Brien, et al.,
- Phys. Rev. B 44 , 1013 (1991) .
Mg L
2.3 e dg e in Mg O
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Co Core re-hole vs vs BS BSE
- W. Olovsson, I. Tanaka, T. Mizoguchi, P. Puschnig, and CAD, PRB 79, 041102(R) (2009).
L iF
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Back ack to to BS BSE …
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Probing ng el elec ectro tron-hole le correlat lation
Ca L
2,3 e dg e in Ca O
- C. Vorwerk, C. Cocchi and CD, Phys. Rev. B. 95, 155121 (2017).
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Probing ng el elec ectro tron-hole le correlat lation
Ca L
2,3 e dg e in Ca O
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Local al-fi field effe effects
Ca L
2,3 e dg e in Ca O
|G+q|max [a0
- 1]
10 6 2
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Sol Solar-cell mate teri rials
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Inclu cluding relati tivity ty
- C. Vorwerk, C. Cocchi and CD, Phys. Rev. B. 95, 155121 (2017).
Pb M4 e dg e in Pb I
2
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Kes este teri rites
S L
2,3 e dg e in CZT
S
- A. Manoharan et al.,
in preparation
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Sul ulfur L ur L2,3
,3 edge
ge
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Dens Densities of
- f sta
tate tes
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Exc Exciton characte ter
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Exc Exciton characte ter
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Exc Exciton characte ter
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Exc Exciton characte ter
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Exc Exciton characte ter
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Exc Exciton characte ter
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Exc Exciton characte ter
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Theo eory ry vs vs ex experi eriment
[HZB] J. H. Alsmeier & M. Bär, Helmholtz Zentrum Berlin [NUS] A. Rusydi, National University of Singapore
- A. Manoharan et al.,
in preparation
SLIDE 33
- A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok,
- P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner,
and C. Draxl
exciting: a full-potential all-electron package
implementing density-functional theory and many- body perturbation theory
- J. Phys: Condens. Matter 26, 363202 (2014).
Our Our instr trum ument …
exciting is a full-potential all-electron density-functional-theory package implementing the families of linearized augmented planewave methods. It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for exploring the physics of core electrons. A particular focus are excited states within many-body perturbation theory.
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- A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok,
- P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner,
and C. Draxl
exciting: a full-potential all-electron package
implementing density-functional theory and many- body perturbation theory
- J. Phys: Condens. Matter 26, 363202 (2014).
Our Our instr trum ument …
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