Ab INITIO STUDY OF NEUTRAL OXYGEN VACANCIES IN RUTILE TiO2

被引：1

作者：

Plugaru, R. ^{[1
]}

Artigas, M. ^{[2
]}

Plugaru, N. ^{[2
,3
]}

机构：

[1] IMT Bucharest, Natl Inst R&D Microtechnol, POB 38-160, Bucharest 023573, Romania

[2] Univ Zaragoza, Ctr Politecn Superior, Dptmo Ciencia & Tecnol Mat & Fluid, Zaragoza 50018, Spain

[3] Natl Inst Mat Phys, Bucharest 77125, Romania

来源：

CAS: 2008 INTERNATIONAL SEMICONDUCTOR CONFERENCE, PROCEEDINGS | 2008年

关键词：

Ab initio calculations; L(S)DA; rutile TiO2; oxygen vacanies;

D O I：

10.1109/SMICND.2008.4703393

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

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 (<= 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 studs, benefits of the high accuracy in the total energy and band structure calculations of the full potential method utilized

引用

页码：249 / +

页数：2

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