, E.
, Woicik, J.
, Jaye, C.
, , 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 October 18, 2025)
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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)
, , , , Abdul K. Rumaiz, Joshua J. Kas, John J. Rehr,
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
Pub Type
Journals
Download Paper
Keywords
cumulant, photoemission, rutile, satellite, strontium titanate, x-ray absorption
Citation
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Created March 10, 2021, Updated April 6, 2021