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

Published

Author(s)

Eric 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

Keywords

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

Citation

Shirley, 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 May 6, 2021)
Created March 10, 2021, Updated April 6, 2021