Electronic structure of disordered titanium monoxide TiOy depending on stoichiometry / Kostenko M. G.,Lukoyanov A. V.,Zhukov V. P.,Rempel A. A. // JETP LETTERS. - 2012. - V. 95, l. 12. - P. 647-651.

ISSN/EISSN:
0021-3640 / нет данных
Type:
Article
Abstract:
The electronic structure of disordered nonstoichiometric titanium monoxide TiO (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 Ti5O5 phase. The stability of the disordered phase increases with the oxygen content.
Author keywords:
OXYGEN; FILMS
DOI:
10.1134/S0021364012120089
Web of Science ID:
ISI:000307564900010
Соавторы в МНС:
Другие поля
Поле Значение
Month AUG
Publisher MAIK NAUKA/INTERPERIODICA/SPRINGER
Address 233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language English
Keywords-Plus OXYGEN; FILMS
Research-Areas Physics
Web-of-Science-Categories Physics, Multidisciplinary
Author-Email rempel@ihim.uran.ru rempel@ihim.uran.ru rempel@ihim.uran.ru
ResearcherID-Numbers Kostenko, Maxim/M-2683-2016 Lukoyanov, Alexey/J-8069-2013 Rempel, Andrey/O-4276-2017
ORCID-Numbers Kostenko, Maxim/0000-0002-5069-3998 Lukoyanov, Alexey/0000-0003-4459-0893 Rempel, Andrey/0000-0002-0543-9982
Funding-Acknowledgement Russian Foundation for Basic Research {[}10-03-00035a, 10-02-00546a]; Ural Branch, Russian Academy of Sciences {[}12-M-23-2001]; Council of the President of the Russian Federation {[}MK-3376.2011.2]; Ministry of Education and Science of the Russian Federation
Funding-Text This work was supported by the Russian Foundation for Basic Research (project nos. 10-03-00035a and 10-02-00546a); the Ural Branch, Russian Academy of Sciences (project no. 12-M-23-2001); the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project no. MK-3376.2011.2); and the Ministry of Education and Science of the Russian Federation (program ``Development of the Scientific Potential of Higher School{''}).
Number-of-Cited-References 15
Usage-Count-Last-180-days 1
Usage-Count-Since-2013 19
Journal-ISO Jetp Lett.
Doc-Delivery-Number 989MT