Hybridization and Bond-Orbital Components in Site-Specific X-Ray Photoelectron Spectra of Rutile TiO₂

Authors

J. C. Woicik
E. J. Nelson
Leeor Kronik
Manish Jain
James R. Chelikowsky
David R. Heskett, University of Rhode IslandFollow
L. E. Berman
G. S. Herman

Document Type

Article

Date of Original Version

8-2-2002

Abstract

We have determined the Ti and O components of the rutile TiO₂ valence band using the method of sitespecific x-ray photoelectron spectroscopy. Comparisons with calculations based on pseudopotentials within the local density approximation reveal the hybridization of the Ti 3d, 4s, and 4p states, and the O 2s and 2p states on each site. These chemical effects are observed due to the large differences between the angular-momentum dependent matrix elements of the photoelectron process.

Citation/Publisher Attribution

Woicik, J. C., Nelson, E. J., Kronik, L., Jain, M., Chelikowsky, J. R., Heskett, D., Berman, L. E., & Herman, G. S. (2002). Hybridization and Bond Orbital Components in Site Specific X-Ray Photoelectronic Spectra of Rutile TiO₂. Physical Review Letters. 89(7), 077401. doi: 10.1103/PhysRevLett.89.077401

Available at: https://doi.org/10.1103/PhysRevLett.89.077401

Publisher Statement

Copyright 2002 American Physical Society.