Local characteristics of crystal electronic structure in the Hartree-Fock method

被引：32

作者：

Veryazov, VA ^{[1
]}

Leko, AV ^{[1
]}

Évarestov, RA ^{[1
]}

机构：

[1] St Petersburg State Univ, Inst Chem, St Petersburg 198904, Russia

来源：

PHYSICS OF THE SOLID STATE | 1999年 / 41卷 / 08期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1134/1.1130983

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The formalism developed in molecular theory for calculation of local electronic-structure characteristics in a nonorthogonal atomic basis is generalized to systems with translational symmetry. Expressions have been derived to describe the bond orders, covalency, and valence in a crystal for restricted and unrestricted Hartree-Fock methods. Nonempirical electronic-structure calculations and an analysis of chemical bonding in the TiO2, Ti2O3, and TiO titanium oxide crystals have been performed. (C) 1999 American Institute of Physics. [S1063-7834(99)01108-9].

引用

页码：1286 / 1290

页数：5

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