Local properties of the electronic structure of cubic SrTiO3, BaTiO3 and PbTiO3 crystals, analysed using Wannier-type atomic functions

被引：21

作者：

Evarestov, RA

Smirnov, VP

Usvyat, DE

机构：

[1] St Petersburg State Univ, Fac Chem, Dept Quantum Chem, St Petersburg 198504, Russia

[2] Inst Fine Mech & Opt, Dept Math, St Petersburg 197101, Russia

来源：

SOLID STATE COMMUNICATIONS | 2003年 / 127卷 / 06期

基金：

俄罗斯基础研究基金会;

关键词：

ferroelectrics; electronic band structure; electronic states (localized); crystal structure and symmetry;

D O I：

10.1016/S0038-1098(03)00453-8

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure of the cubic perovskites SrTiO3, BaTiO3 and PbTiO3 is calculated by Hartree-Fock and density functional theory methods. Wannier-type atomic orbitals (WTAOs) are obtained from symmetrized combinations of Bloch states of some occupied and vacant bands by a variational method. Population analysis, based on the WTAOs, attributes a mixed ionic-covalent type of bonding with partly covalent Ti-O bonds to the perovskites under study. The atomic charges thus calculated are then compared to those obtained by the traditional Mulliken population analysis. (C) 2003 Elsevier Ltd. All rights reserved.

引用

页码：423 / 426

页数：4

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