Open AccessCore hole processes in x-ray absorption and photoemission by resonant Auger-electron spectroscopy and first-principles theory
Author(s) -
J. C. Woicik,
Conan Weiland,
Abdul K. Rumaiz,
Michael T. Brumbach,
J. M. Ablett,
Eric L. Shirley,
J. J. Kas,
J. J. Rehr
Publication year - 2020
Publication title -
physical review. b./physical review. b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.78
H-Index - 465
eISSN - 2469-9969
pISSN - 2469-9950
DOI - 10.1103/physrevb.101.245105
Subject(s) - atomic physics , excited state , electron , core electron , exciton , inverse photoemission spectroscopy , auger , spectroscopy , electronic structure , absorption spectroscopy , absorption (acoustics) , angle resolved photoemission spectroscopy , physics , condensed matter physics , quantum mechanics , acoustics
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 SrTiO 3 and MoS 2 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.