Charge-transfer satellites in the photoemission and x-ray absorption spectra of SrTiO3 and TiO2: Experiment and first-principles theory
Eric Shirley, Joseph Woicik, Cherno Jaye, Daniel A. Fischer, Abdul K. Rumaiz, Joshua J. Kas, John J. Rehr, Conan Weiland
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.
, Woicik, J.
, Jaye, C.
, Fischer, D.
, Rumaiz, A.
, Kas, J.
, Rehr, J.
and Weiland, C.
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)