Angular-Momentum Resolved Partial Density of States of Rutile TiO2: Theory and Experiment
Joseph Woicik, E J. Nelson, L Kronik, M Jain, J R. Chelikowsky, D Heskett, L E. Berman, G S. Herman
Using the method of site-specific valence x-ray photoelectron spectroscopy (SSVKPS), we have experimentally determined the Ti and O partial density of occupied valence states of rutile TiO2. Excellent agreement with ab initio local density approximation (LDA) calculations is found, provided the theory is corrected for the relative angular-momentum dependent photoelectron-matrix elements of the Ti 3d, 4s and 4p states, and the O 2s and 2p states. Significant hybridization between the different orbitals on each site is observed that is counter to the usual interpretation of valence-photoelectron spectra.
, Nelson, E.
, Kronik, L.
, Jain, M.
, Chelikowsky, J.
, Heskett, D.
, Berman, L.
and Herman, G.
Angular-Momentum Resolved Partial Density of States of Rutile TiO<sub>2</sub>: Theory and Experiment, Physical Review Letters
(Accessed December 8, 2023)