NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2014, 5 (4), P. 540–545
CUBIC ORDERED MODIFICATION OF TITANIUM MONOXIDE WITH STRUCTURAL VACANCIES ON METAL AND NONMETAL SUBLATTICES: ELECTRONIC STRUCTURE AND STABILITY
M. G. Kostenko – Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990 Pervomayskaya 91, Ekaterinburg, Russia
A. V. Lukoyanov – Institute of Metal Physics, the Ural Branch of the Russian Academy of Sciences, 620990 S. Kovalevskoy 18, Ekaterinburg; Ural Federal University named after the first President of Russia B. N. Yeltsin, 620002 Mira 19, Ekaterinburg, Russia
V. P. Zhukov – Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990 Pervomayskaya 91, Ekaterinburg, Russia
A. A. Rempel – Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990 Pervomayskaya 91, Ekaterinburg; Ural Federal University named after the first President of Russia B. N. Yeltsin, 620002 Mira 19, Ekaterinburg, Russia; rempel@ihim.uran.ru, tel: +7 (343) 374 73 06, fax: +7 (343) 374 44 95
The electronic structure of the recently suggested cubic ordered phase Ti5O5(cub.) of titanium monoxide has been studied by means of accurate first-principles calculations within the density functional theory with pseudo-potential approach based on the plane wave basis. It was found that Ti5O5(cub.) is the only phase of titanium monoxide without p-d gap in the occupied states region. In this sense, calculated DOS’s of the cubic modification is closer to the experimental electronic spectrum of the ordered titanium monoxide than that of the well studied ordered monoclinic modification Ti5O5(mon.). The enthalpy of formation of Ti5O5(cub.) is higher than the enthalpy of Ti5O5(mon.) but is less than that of the disordered cubic phase TiO1.0.
Keywords: vacancies, ordering, titanium monoxide, electronic structure.
PACS 61.72.Bb, 61.72.Jd, 71.20.Ps
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