Skip to main content

NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.

Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.

U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

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

Published

Author(s)

Eric L. 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

, 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 10, 2025)

Issues

If you have any questions about this publication or are having problems accessing it, please contact [email protected].

Created March 10, 2021, Updated April 6, 2021
Was this page helpful?