Title :
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
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;
Conference_Titel :
Semiconductor Conference, 2008. CAS 2008. International
Conference_Location :
Sinaia
Print_ISBN :
978-1-4244-2004-9
DOI :
10.1109/SMICND.2008.4703393
