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This article is cited in 4 scientific papers (total in 4 papers)
CONDENSED MATTER
Stability of defectless structures of titanium monoxide at high pressures
N. M. Chtchelkacheva, R. E. Ryltsevbca, M. G. Kostenkoad, A. A. Rempelcb a Landau Institute for Theoretical Physics, Russian Academy of Sciences, Chernogolovka, Russia
b Institute of Metallurgy, Ural Branch, Russian Academy of Sciences, Yekaterinburg, Russia
c Ural Federal University, Yekaterinburg, Russia
d Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Yekaterinburg, Russia
Abstract:
Titanium monoxide with the basis crystal structure $B1$ is of interest because of an anomalously high concentration of vacancies and diverse effects of atom-vacancy ordering. It was previously believed that the application of relatively low pressures to such systems does not change the crystal structure type, and the crystal structure is densified through a decrease in the equilibrium concentration of defects. The genetic algorithm to search for optimal structures and calculations by the electron density functional method have demonstrated that phases with a structure derivative of the $B1$ structure should be metastable in a wide pressure range from $0$ to $100$ GPa. Two defectless hexagonal modifications — the $\varepsilon$-TiO and H-TiO phases — are thermodynamically stable at $P< 28$ GPa and $P > 28$ GPa, respectively. These phases demonstrate a pronounced pseudogap at the Fermi level and, thereby, have a low electrical conductivity.
Received: 23.08.2018 Revised: 04.09.2018
Citation:
N. M. Chtchelkachev, R. E. Ryltsev, M. G. Kostenko, A. A. Rempel, “Stability of defectless structures of titanium monoxide at high pressures”, Pis'ma v Zh. Èksper. Teoret. Fiz., 108:7 (2018), 510–515; JETP Letters, 108:7 (2018), 476–480
Linking options:
https://www.mathnet.ru/eng/jetpl5718 https://www.mathnet.ru/eng/jetpl/v108/i7/p510
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Abstract page: | 182 | Full-text PDF : | 19 | References: | 21 | First page: | 9 |
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