Vacancies in ordered and disordered titanium monoxide: Mechanism of B1 structure stabilization / Kostenko M. G.,Lukoyanov A. V.,Zhukov V. P.,Rempel A. A. // JOURNAL OF SOLID STATE CHEMISTRY. - 2013. - V. 204, l. . - P. 146-152.

ISSN/EISSN:

0022-4596 / 1095-726X

Type:

Article

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 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.

Author keywords:

Titanium monoxide; Nonstoichiometry; Structural vacancies; Electronic structure; Ordered phase; Disordered phase GENERALIZED GRADIENT APPROXIMATION; ELECTRONIC-STRUCTURE; TIO; OXYGEN; FILMS; OXIDE

DOI:

10.1016/j.jssc.2013.05.036

Web of Science ID:

ISI:000322932600023

Соавторы в МНС:

Другие поля

Поле	Значение
Month	AUG
Publisher	ACADEMIC PRESS INC ELSEVIER SCIENCE
Address	525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
Language	English
EISSN	1095-726X
Keywords-Plus	GENERALIZED GRADIENT APPROXIMATION; ELECTRONIC-STRUCTURE; TIO; OXYGEN; FILMS; OXIDE
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Inorganic \& Nuclear; Chemistry, Physical
Author-Email	rempel@ihim.uran.ru
ResearcherID-Numbers	Lukoyanov, Alexey/J-8069-2013 Rempel, Andrey/O-4276-2017 Zhukov, Valery/K-3615-2013 Kostenko, Maxim/M-2683-2016
ORCID-Numbers	Lukoyanov, Alexey/0000-0003-4459-0893 Rempel, Andrey/0000-0002-0543-9982 Kostenko, Maxim/0000-0002-5069-3998
Funding-Acknowledgement	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]
Funding-Text	Financial support by the Russian Foundation for Basic Research (Grant nos. 10-03-00164 and 10-02-00546a), by the Ural Brunch of the Russian Academy of Sciences (Project nos. 12-M-23-2001 and 13-3-NP-532), and by the Grant MK-3376.2011.2 is gratefully acknowledged. All the calculations were performed using ``Uran{''} supercomputer of IMM UB RAS.
Number-of-Cited-References	32
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	28
Journal-ISO	J. Solid State Chem.
Doc-Delivery-Number	198OQ