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Oxygen vacancy in perovskite oxides: Electron structure calculation by the SCF Xα, SW technique

 

作者: M.A. Bunin,   S.A. Prosandeyev,   I.I. Gegusin,   I.M. Tennenboum,  

 

期刊: Radiation Effects and Defects in Solids  （Taylor Available online 1995）
卷期: Volume 134, issue 1-4  

页码: 75-77

 

ISSN:1042-0150

 

年代: 1995

 

DOI:10.1080/10420159508227186

 

出版商: Taylor & Francis Group

 

关键词: Oxygen vacancy;oxides;electronic structure

 

数据来源: Taylor

 

摘要:

The electron structure of the oxygen vacancy in SrTiO3has been computed for the first time in frames of the approach that does not use a basis. The SCF Xα SW technique is used for this purpose. The clusters considered have 4 coordination spheres included. A satisfactory agreement with experiment is obtained for the cluster modeling the ideal crystal.

 

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