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Charge-transfer satellites in the photoemission and x-ray absorption spectra of SrTiO3 and TiO2: Experiment and first-principles theory

Published

Author(s)

Eric Shirley, Joseph Woicik, Cherno Jaye, Daniel A. Fischer, Abdul K. Rumaiz, Joshua J. Kas, John J. Rehr, Conan Weiland

Abstract

Complete ab initio real-time cumulant and Bethe-Salpeter-equation calculations accurately capture the detailed satellite structure observed in both the photoemission and x-ray absorption spectra of the transition-metal compounds SrTiO3 and TiO2. Real-space analysis of the excited-state charge- density fluctuations reveals the physical nature of these many-electron excitations that occur in response to the sudden creation of the core hole. The current first-principles development of the many-electron spectral function should be of significant benefit to spectroscopic analytical tools.
Citation
Physical Review B
Volume
101
Issue
24

Keywords

cumulant, photoemission, rutile, satellite, strontium titanate, x-ray absorption

Citation

Shirley, E. , Woicik, J. , Jaye, C. , Fischer, D. , Rumaiz, A. , Kas, J. , Rehr, J. and Weiland, C. (2021), Charge-transfer satellites in the photoemission and x-ray absorption spectra of SrTiO3 and TiO2: Experiment and first-principles theory, Physical Review B, [online], https://dx.doi.org/10.1103/PhysRevB.101.245119, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=929638 (Accessed May 18, 2021)
Created March 10, 2021, Updated April 6, 2021