Ab initio calculations of Nb doped SrTiO3

被引：14

作者：

Eglitis, R. I. ^{[2
]}

Kotomin, E. A. ^{[1
,2
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 15期

关键词：

Ab initio calculations; Nb doped SrTiO3; Defects; Atomic and electronic structure; ELECTRONIC-STRUCTURE; BATIO3; DEFECT;

D O I：

10.1016/j.physb.2010.04.033

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present and discuss the results of the large scale Hartree-Fock calculations of Nb impurities substituting for Ti ions in SrTiO3 using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：3164 / 3166

页数：3

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