Date of Original Version
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.
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