GENERALIZED EMBEDDED-ATOM FORMAT FOR SEMICONDUCTORS

被引：39
|
作者：
CARLSSON, AE [1 ]
FEDDERS, PA [1 ]
MYLES, CW [1 ]
机构：
[1] TEXAS TECH UNIV,DEPT PHYS & ENGN PHYS,LUBBOCK,TX 79409
来源：
PHYSICAL REVIEW B | 1990年 / 41卷 / 02期
关键词：
D O I：
10.1103/PhysRevB.41.1247
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A new type of total-energy functional for semiconductors is proposed, using a form based on an approximate quantum-mecahnical analysis. Two new types of terms are included: pair terms giving a matrix description of an atoms local environment, and cluster terms describing the ring topology. The scheme reproduces both the covalent and metallic behavior of semiconductor materials in the appropriate limits. A parametrized form of the scheme is applied to Si. © 1990 The American Physical Society.
引用
收藏
页码：1247 / 1250
页数：4
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