Electronic structure and stability of nonstoichiometric titanium monoxide TiOy with structural vacancies in one of the sublattices

被引：0
|
作者：
M. G. Kostenko
A. V. Lukoyanov
A. A. Rempel
机构：
[1] Ural Branch of the Russian Academy of Sciences,Institute of Solid State Chemistry
[2] Ural Branch of the Russian Academy of Sciences,Institute of Metal Physics
[3] Ural Federal University named after the first President of Russia B. N. Yeltsin (Ural State Technical University-UPI),undefined
来源：
Physics of the Solid State | 2013年 / 55卷
关键词：
Fermi Level; Oxygen Vacancy; Monoclinic Phase; High Pressure Phase; Titanium Atom;
D O I：
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中图分类号：
学科分类号：
摘要：
The electronic structure of nonstoichiometric titanium monoxide TiOy with different compositions y, which contains structural vacancies either in the metallic sublattice or in the nonmetallic sublattice, has been investigated using the supercell method within the DFT-GGA approximation with pseudopotentials. The cases of ordered and disordered arrangements of vacancies have been considered. It has been found that the complete removal of vacancies from the sublattice is energetically unfavorable, and the ordering of oxygen vacancies according to the type of the Ti6O5□1 superstructure, as well as titanium vacancies according to the Ti5▪1O6 type, does not lead to the stabilization of the B1 basic structure of titanium monoxide.
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页码：2108 / 2115
页数：7
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