Core hole processes in x-ray absorption and photoemission by resonant Auger-electron spectroscopy and first-principles theory.
Phys Rev B
; 101(24)2020 Jun.
Article
in En
| MEDLINE
| ID: mdl-34409241
ABSTRACT
Electron-core hole interactions are critical for proper interpretation of core-level spectroscopies commonly used as analytical tools in materials science. Here we utilize resonant Auger-electron spectroscopy to uniquely identify exciton, shake, and charge-transfer processes that result from the sudden creation of the core hole in both x-ray-absorption and photoemission spectra. These effects are captured for the transition-metal compounds SrTiO3 and MoS2 by fully ab initio, combined real-time cumulant, and Bethe-Salpeter equation approaches to account for core hole dynamics and screening. Atomic charges and excited-state electron-density fluctuations reflect materials' solid-state electronic structure, loss of translational symmetry around the core hole, and breakdown of the sudden approximation. They also demonstrate competition between long- and short-range screening in a solid.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Phys Rev B
Year:
2020
Document type:
Article
Affiliation country:
United States
Publication country:
EEUU
/
ESTADOS UNIDOS
/
ESTADOS UNIDOS DA AMERICA
/
EUA
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UNITED STATES
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UNITED STATES OF AMERICA
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US
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USA