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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.
Physical Review Letters


Site-Specific Valence X-Ray Photoelectro


Woicik, J. , Nelson, E. , Kronik, L. , Jain, M. , Chelikowsky, J. , Heskett, D. , Berman, L. and Herman, G. (2017), Angular-Momentum Resolved Partial Density of States of Rutile TiO<sub>2</sub>: Theory and Experiment, Physical Review Letters (Accessed June 25, 2024)


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Created February 19, 2017