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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2012, Volume 95, Issue 12, Pages 728–732
(Mi jetpl2583)
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This article is cited in 17 scientific papers (total in 17 papers)
CONDENSED MATTER
Electronic structure of disordered titanium monoxide TiO$_y$ depending on stoichiometry
M. G. Kostenkoa, A. V. Lukoyanovbc, V. P. Zhukova, A. A. Rempelac 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 Federal University named after the First President of Russia B. N. Yeltsin, Ekaterinburg
Abstract:
The electronic structure of disordered nonstoichiometric titanium monoxideTiO$_y$ depending on the oxygen content has been studied by the supercell method in the DFT-GGA approximation with the use of pseudo-potentials. An increase in the oxygen content in TiO$_y$ leads to a decrease in the electron density of states near the Fermi level. The calculation of the enthalpy of formation of the ordered and disordered phases has shown that the disordered phase TiO$_y$ is more energetically favorable than the phase without the TiO structural vacancies but is less favorable than the ordered Ti$_5$O$_5$ phase. The stability of the disordered phase increases with the oxygen content.
Received: 02.04.2012
Citation:
M. G. Kostenko, A. V. Lukoyanov, V. P. Zhukov, A. A. Rempel, “Electronic structure of disordered titanium monoxide TiO$_y$ depending on stoichiometry”, Pis'ma v Zh. Èksper. Teoret. Fiz., 95:12 (2012), 728–732; JETP Letters, 95:12 (2012), 647–651
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https://www.mathnet.ru/eng/jetpl2583 https://www.mathnet.ru/eng/jetpl/v95/i12/p728
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Abstract page: | 248 | Full-text PDF : | 58 | References: | 48 | First page: | 9 |
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