VARIATIONAL PROCEDURE FOR SYMMETRY-ADAPTED WANNIER FUNCTIONS

被引：29

作者：

BOEHM, JV

CALAIS, JL

机构：

[1] NORDITA,DK-2100 COPENHAGEN O,DENMARK

[2] TECH UNIV DENMARK,DEPT CHEM B,DK-2800 LYNGBY,DENMARK

来源：

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS | 1979年 / 12卷 / 18期

关键词：

D O I：

10.1088/0022-3719/12/18/010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

An alternative derivation of the basic variational principle for Wannier functions is presented and combined with the symmetry properties so as to obtain a generalisation of the equations given by Koster (1953). An LCAO procedure for the solution of these equations is discussed and the outcome of such a procedure is compared with the Bloch functions obtained from a conventional LCAO calculation of the band structure.

引用

页码：3661 / 3675

页数：15

共 58 条

[1] SOME COMMENTS ON CONSTRUCTION OF AN ORTHONORMAL SET OF LCAO BASIS FUNCTIONS FOR CRYSTALS [J].