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

页码：1247 / 1250

页数：4

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