Core-hole processes in photoemission and x-ray absorption by resonant-Auger electron spectroscopy and first-principles theory

Published

March 10, 2021

Author(s)

Eric L. Shirley, Joseph Woicik, Conan Weiland, James M. Ablett, Abdul K. Rumaiz, Michael T. Brumbach, Joshua J. Kas, John J. Rehr

Abstract

The electron-core-hole interaction is critical for proper interpretation of core-level spectroscopies commonly used as structural tools in materials' science. Resonant Auger- electron spectroscopy can 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. Experimental results from the transition-metal compounds SrTiO3 and MoS2 are compared to ab initio Bethe-Salpeter-equation and time-dependent density-functional-theory calculations of the cumulant of the core-hole Green's function for the photoemission and x-ray-absorption spectra. Excited-state charge densities are also calculated and reflect the materials' solid- state electronic structure; they reveal both the loss of translational symmetry due to the core hole and the breakdown of the strict monopole selection rules of the sudden approximation.

Citation

Physical Review B

Volume

101

Issue

24

Pub Type

Journals

Download Paper

https://dx.doi.org/10.1103/PhysRevB.101.245105

Local Download

Keywords

molybdenum disulfide, photoemission, satellite, strontium titanate, x-ray absorption

Citation

, E. , Woicik, J. , Weiland, C. , Ablett, J. , Rumaiz, A. , Brumbach, M. , Kas, J. and Rehr, J. (2021), Core-hole processes in photoemission and x-ray absorption by resonant-Auger electron spectroscopy and first-principles theory, Physical Review B, [online], https://dx.doi.org/10.1103/PhysRevB.101.245105, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=928854 (Accessed April 20, 2024)