SELF-CONSISTENT THEORY OF OVERLAP INTERACTIONS IN THE TIGHT-BINDING METHOD

被引：24
|
作者：
DORANTESDAVILA, J
VEGA, A
PASTOR, GM
机构：
[1] UNIV VALLADOLID,FAC CIENCIAS,DEPT FIS TEOR,E-47011 VALLADOLID,SPAIN
[2] UNIV COLOGNE,INST THEORET PHYS,W-5000 COLOGNE 41,GERMANY
来源：
PHYSICAL REVIEW B | 1993年 / 47卷 / 19期
关键词：
D O I：
10.1103/PhysRevB.47.12995
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A local approach to overlap interactions in the tight-binding (TB) method is presented. The effects of overlap and local atomic environment on the orthogonalized interaction parameters axe determined from a set of coupled linear equations. The accuracy of the method is demonstrated by calculations on transition metals and semiconductors having periodic and complex structures. This theory combines efficiently the simplicity of the orthogonal TB method with the transferability of the nonorthogonal approach, and is thus particularly useful for the study of complex systems.
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页码：12995 / 12998
页数：4
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