Characterization of the electronic structure of crystalline compounds through their localized Wannier functions

被引：81

作者：

Zicovich-Wilson, CM

Bert, A

Roetti, C

Dovesi, R

Saunders, VR

机构：

[1] Univ Autonoma Estado Morelos, Dept Fis, Cuernavaca 62210, Morelos, Mexico

[2] Univ Turin, Dipartimento Chim IFM, I-10125 Turin, Italy

[3] Unita INFM Torino, Sez F, I-10125 Turin, Italy

[4] SERC, Daresbury Lab, CLRC, Warrington WA4 4AD, Cheshire, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 116卷 / 03期

关键词：

D O I：

10.1063/1.1425406

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The crystalline orbitals of seven oxygen containing compounds with increasing degree of covalent character (MgO, MnO, ZnO, Al2O3, SiO2, AlPO4, and CaSO4) are localized according to a Wannier-Boys mixed scheme recently implemented. The resulting Wannier functions are analyzed in terms of various indices (centroids positions, second-order central moment tensor, its eigenvalues and principal axes, Mulliken population analysis, and atomic localization indices). Systematic trends are observed along the series. (C) 2002 American Institute of Physics.

引用

页码：1120 / 1127

页数：8

共 34 条

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