Journal
JOURNAL OF SOLID STATE CHEMISTRY
Volume 204, Issue -, Pages 146-152Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2013.05.036
Keywords
Titanium monoxide; Nonstoichiometry; Structural vacancies; Electronic structure; Ordered phase; Disordered phase
Funding
- Russian Foundation for Basic Research [10-03-00164, 10-02-00546a]
- Ural Brunch of the Russian Academy of Sciences [12-M-23-2001, 13-3-NP-532]
- [MK-3376.2011.2]
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The electronic structure and stability of three phases of titanium monoxide TiOy with B1 type of the basic structure have been studied. Cubic phase without structural vacancies, TiO, and two phases with structural vacancies, monoclinic Ti5O5 and cubic disordered TiO1.0, was treated by means of first-principles calculations within the density functional theory with pseudo-potential approach based on the plane wave's basis. The ordered monoclinic phase Ti5O5 was found to be the most stable and the cubic TiO without vacancies the less stable one. The role of structural vacancies in the titanium sublattice is to decrease the Fermi energy, the role of vacancies in the oxygen sublattice is to contribute to the appearance of Ti-Ti bonding interactions through these vacancies and to reinforce the Ti-Ti interactions close to them. Listed effects are significantly pronounced if the vacancies in the titanium and oxygen sublattices are associated in the so called vacancy channels which determine the formation of vacancy ordered structure of monoclinic Ti5O5-type. (C) 2013 Elsevier Inc. All rights reserved.
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