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

共 41 条

[1]

[Anonymous], ELECTRONIC STRUCTURE

[2] MIGRATION OF INTERSTITIALS IN SILICON [J].

BARAFF, GA ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1984, 30 (06) :3460-3469

[3] ELECTRONIC-STRUCTURE AND TOTAL-ENERGY MIGRATION BARRIERS OF SILICON SELF-INTERSTITIALS [J].

BARYAM, Y ;

JOANNOPOULOS, JD .

PHYSICAL REVIEW B, 1984, 30 (04) :1844-1852

[4] APPLICATION OF THE EMBEDDED-ATOM METHOD TO COVALENT MATERIALS - A SEMIEMPIRICAL POTENTIAL FOR SILICON [J].

BASKES, MI .

PHYSICAL REVIEW LETTERS, 1987, 59 (23) :2666-2669

[5] MOLECULAR-DYNAMICS STUDY OF SELF-INTERSTITIALS IN SILICON [J].

BATRA, IP ;

ABRAHAM, FF ;

CIRACI, S .

PHYSICAL REVIEW B, 1987, 35 (18) :9552-9558

[6] INTERATOMIC POTENTIALS FOR SILICON STRUCTURAL ENERGIES [J].

BISWAS, R ;

HAMANN, DR .

PHYSICAL REVIEW LETTERS, 1985, 55 (19) :2001-2004

[7] NEW CLASSICAL-MODELS FOR SILICON STRUCTURAL ENERGIES [J].

BISWAS, R ;

HAMANN, DR .

PHYSICAL REVIEW B, 1987, 36 (12) :6434-6445

[8]

BROCKHOUSE BN, 1959, PHYS REV LETT, V2, P257

[9] EFFECTIVE PAIR INTERACTIONS FOR A MODEL BINARY TRANSITION-METAL ALLOY AT POINT AND EXTENDED DEFECTS [J].

BROWN, RH ;

CARLSSON, AE .

SOLID STATE COMMUNICATIONS, 1987, 61 (12) :743-746

[10] CRITICAL-EVALUATION OF LOW-ORDER MOMENT EXPANSIONS FOR THE BONDING ENERGY OF LATTICES AND DEFECTS [J].

BROWN, RH ;

CARLSSON, AE .

PHYSICAL REVIEW B, 1985, 32 (10) :6125-6130

← 1 2 3 4 5 →