Ab initio Simulation of the Electronic Structure of δ-Ta2O5 with Oxygen Vacancy and Comparison with Experiment Full article
Journal |
Journal of Experimental and Theoretical Physics
ISSN: 1063-7761 , E-ISSN: 1090-6509 |
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Output data | Year: 2011, Volume: 112, Number: 6, Pages: 1035-1041 Pages count : 7 DOI: 10.1134/S1063776111050037 | ||||
Tags | Oxygen Vacancy; Tantalum; Photoionization Cross Section; Tantalum Oxide; Conduction Band Bottom | ||||
Authors |
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Affiliations |
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Funding (2)
1 | Siberian Branch of the Russian Academy of Sciences | 70 |
2 | Russian Foundation for Basic Research | 10-07-00531 |
Abstract:
The electronic structure of a Ta2O5 insulator with oxygen vacancies is studied theoretically and experimentally. The ab initio calculations of δ-Ta2O5 are performed in terms of density functional theory using the generalized gradient (GGA) and GGA + U approximations. The electronic structure of Ta2O5 is experimentally studied by X-ray photoelectron spectroscopy (XPS). To study oxygen vacancies, an amorphous Ta2O5 film is irradiated by argon ions. The calculated XPS spectra of the valence band of δ-Ta2O5 agree satisfactorily with the corresponding experimental spectra of the amorphous films. The oxygen vacancy in δ-Ta2O5 is found to be a trap for holes and electrons. The minimum and maximum effective masses of electrons and holes in δ-Ta2O5 are calculated.
Cite:
Ivanov M.V.
, Perevalov T.V.
, Aliev V.S.
, Gritsenko V.A.
, Kaichev V.V.
Ab initio Simulation of the Electronic Structure of δ-Ta2O5 with Oxygen Vacancy and Comparison with Experiment
Journal of Experimental and Theoretical Physics. 2011. V.112. N6. P.1035-1041. DOI: 10.1134/S1063776111050037 WOS Scopus РИНЦ
Ab initio Simulation of the Electronic Structure of δ-Ta2O5 with Oxygen Vacancy and Comparison with Experiment
Journal of Experimental and Theoretical Physics. 2011. V.112. N6. P.1035-1041. DOI: 10.1134/S1063776111050037 WOS Scopus РИНЦ
Original:
Иванов М.В.
, Перевалов Т.В.
, Алиев В.Ш.
, Гриценко В.А.
, Каичев В.В.
Моделирование ab initio электронной структуры δ-Ta2O5 с кислородной вакансией и сравнение с экспериментом
Журнал экспериментальной и теоретической физики. 2011. Т.139. №6. С.1182-1189. РИНЦ
Моделирование ab initio электронной структуры δ-Ta2O5 с кислородной вакансией и сравнение с экспериментом
Журнал экспериментальной и теоретической физики. 2011. Т.139. №6. С.1182-1189. РИНЦ
Dates:
Submitted: | Jun 25, 2010 |
Published print: | Jun 1, 2011 |
Published online: | Jul 14, 2011 |
Identifiers:
Web of science | WOS:000292749700014 |
Scopus | 2-s2.0-80051601494 |
Elibrary | 18058650 |
Chemical Abstracts | 2011:877699 |
Chemical Abstracts (print) | 156:407236 |
OpenAlex | W2043510457 |