Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/27546
Title: Vacancies in ordered and disordered titanium monoxide: Mechanism of B1 structure stabilization
Authors: Kostenko, M. G.
Lukoyanov, A. V.
Zhukov, V. P.
Rempel, A. A.
Issue Date: 2013
Citation: Vacancies in ordered and disordered titanium monoxide: Mechanism of B1 structure stabilization / M. G. Kostenko, A. V. Lukoyanov, V. P. Zhukov [et al.] // Journal of Solid State Chemistry. — 2013. — Vol. 204. — P. 146-152.
Abstract: 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 TiO 1.0, 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 Ti5O 5-type. © 2013 Elsevier Inc.
Keywords: DISORDERED PHASE
ELECTRONIC STRUCTURE
NONSTOICHIOMETRY
ORDERED PHASE
STRUCTURAL VACANCIES
TITANIUM MONOXIDE
DISORDERED PHASE
NON-STOICHIOMETRY
ORDERED PHASE
STRUCTURAL VACANCIES
TITANIUM MONOXIDE
CALCULATIONS
CHEMICAL BONDS
ELECTRONIC STRUCTURE
OXYGEN
TITANIUM
TITANIUM OXIDES
VACANCIES
URI: http://hdl.handle.net/10995/27546
SCOPUS ID: 84879245600
WOS ID: WOS:000322932600023
PURE ID: 901478
ISSN: 0022-4596
DOI: 10.1016/j.jssc.2013.05.036
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS

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