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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2012, Volume 96, Issue 8, Pages 557–561
(Mi jetpl3258)
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This article is cited in 14 scientific papers (total in 14 papers)
CONDENSED MATTER
Effect of the long-range order in the vacancy distribution on the electronic structure of titanium monoxide TiO$_{1.0}$
M. G. Kostenkoa, A. V. Lukoyanovbc, V. P. Zhukova, A. A. Rempelca a Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences
b Institute of Metal Physics, Ural Division of the Russian Academy of Sciences
c Ural State University, Ekaterinburg
Abstract:
The effect of the long-range order in the vacancy distribution according to the type of monoclinic Ti$_5$O$_5$ superstructure on the electronic structure of titanium monoxide TiO$_y$ with the stoichiometric composition has been studied by the supercell method within the DFT-GGA approximation with the use of pseudopotentials. It has been established that, in spite of an increase in the Fermi energy, the stability of the compound increases with increasing degree of the long-range order $\eta $. The ordering of the structural vacancies leads to the considerable increase in the depth of the pseudogap at the Fermi level. It has been shown that the effect of the long-range order on the electronic structure in the range of $\eta $ from $0$ to $1.0$ is much weaker than the effect of the nonstoichiometry of TiO$_y$ in the range of $y$ from $0.75$ to $1.33$.
Received: 09.08.2012
Citation:
M. G. Kostenko, A. V. Lukoyanov, V. P. Zhukov, A. A. Rempel, “Effect of the long-range order in the vacancy distribution on the electronic structure of titanium monoxide TiO$_{1.0}$”, Pis'ma v Zh. Èksper. Teoret. Fiz., 96:8 (2012), 557–561; JETP Letters, 96:8 (2012), 507–510
Linking options:
https://www.mathnet.ru/eng/jetpl3258 https://www.mathnet.ru/eng/jetpl/v96/i8/p557
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