Ab initio study of neutral oxygen vacancies in rutile TiO2

Author

Plugaru, R. ; Artigas, M. ; Plugaru, N.

Author_Institution

Nat. Inst. for R&D in Microtechnol.-IMT Bucharest, Bucharest

Volume

2

fYear

2008

fDate

13-15 Oct. 2008

Firstpage

249

Lastpage

252

Abstract

We present results of ab initio supercell calculations performed in the DFT-L(S)DA framework on rutile TiO₂ phase with neutral oxygen vacancies (OVs), in the low defect concentration range (les 6.25 at.%). The different OVs distributions in the supercell allow us to determine the localization and structure of the vacancy-induced states, the effect of vacancy concentration on the occupation numbers, as well as vacancy energetics. The present study benefits of the high accuracy in the total energy and band structure calculations of the full potential method utilized.

Keywords

ab initio calculations; band structure; density functional theory; titanium compounds; total energy; vacancies (crystal); DFT-L(S)DA framework; TiO₂; ab initio supercell calculations; band structure calculation; full potential method; neutral oxygen vacancies; rutile phase; total energy calculation; vacancy concentration; vacancy energetics; vacancy-induced states; Convergence; Crystalline materials; Lattices; Magnetic materials; Magnetic semiconductors; Optical materials; Orbital calculations; Oxygen; Photonic band gap; Polarization; Ab initio calculations; L(S)DA; oxygen vacanies; rutile TiO2;

fLanguage

English

Publisher

ieee

Conference_Titel

Semiconductor Conference, 2008. CAS 2008. International

Conference_Location

Sinaia

ISSN

1545-827X

Print_ISBN

978-1-4244-2004-9

Type

conf

DOI

10.1109/SMICND.2008.4703393

Filename

4703393