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Electronic structure of $TiO_x (0.8 <x < 1.3)$ with disordered and ordered vacancies

Barman, SR and Sarma, DD (1994) Electronic structure of $TiO_x (0.8 <x < 1.3)$ with disordered and ordered vacancies. In: Physical Review B, 49 (23). pp. 16141-16148.

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We report x-ray photoemission, UV photoemission, and bremsstrahlung isochromat spectra of TiO with ordered vacancies in both Ti and O sublattices and of the series $TiO_x (0.8<x < 1.3)$ containing disordered Ti and O vacancies. The details of the electronic structure are discussed in comparsion to band-structure calculations for the ordered structures performed in this work as well as to density of states obtained for the disordered systems within different approximate methods reported earlier in the literature. Our results in the valence-band regions indicate the need for a better theoretical approach to describe the effect of disordered vacancies on the electronic structure than has been attempted to date. Ti 2p core-level spectra indicate the existence of vacancy-induced local environments with the formal charge on the Ti atom ranging from 2+ to 4+.

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: Copyright of this article belongs to American Physical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 20 Sep 2006
Last Modified: 19 Sep 2010 04:31
URI: http://eprints.iisc.ac.in/id/eprint/8692

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