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

S. R. Barman and D. D. Sarma
Phys. Rev. B 49, 16141 – Published 15 June 1994
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Abstract

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 TiOx (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+.

  • Received 29 December 1993

DOI:https://doi.org/10.1103/PhysRevB.49.16141

©1994 American Physical Society

Authors & Affiliations

S. R. Barman and D. D. Sarma

  • Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India

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Vol. 49, Iss. 23 — 15 June 1994

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