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., E. J. Nelson, Leeor Kronik, Manish Jain, James R. Chelikowsky, D. Heskett, L. E. Berman and G. S. Herman. "Hybridization and Bond Orbital Components in Site Specific X-Ray Photoelectronic Spectra of Rutile TiO2." Physical Review Letters. 89(7):77401/1-14. 12 August 2002. Available at http://link.aps.org/doi/10.1103/PhysRevLett.89.077401.