Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTi O3 and rutile Ti O2 : Experiment and first-principles theory with general application to spectroscopic analysis
Abstract
First-principles, real-time-cumulant, and Bethe-Salpeter-equation calculations fully capture the detailed satellite structure that occurs in response to the sudden creation of the core hole in both photoemission and x-ray absorption spectra of the transition-metal compounds SrTi O3 and rutile Ti O2 . Analysis of the excited-state, real-space charge-density fluctuations betrays the physical nature of these many electron excitations that are shown to reflect the materials' solid-state electronic structure and chemical bonding. This first-principles development of the cumulant-based core hole spectral function is generally applicable to other systems and should become a standard tool for all similar spectroscopic analysis going beyond the quasiparticle physics of the photoelectric effect.
- Publication:
-
Physical Review B
- Pub Date:
- June 2020
- DOI:
- 10.1103/PhysRevB.101.245119
- Bibcode:
- 2020PhRvB.101x5119W