Ab initio study of neutral oxygen vacancies in rutile TiO2

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.