DENSITY-FUNCTIONAL PSEUDOPOTENTIAL APPROACH TO CRYSTAL PHASE-STABILITY AND ELECTRONIC-STRUCTURE

被引：62

作者：

ZUNGER, A ^{[1
]}

COHEN, ML ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY,LAWRENCE BERKELEY LAB,BERKELEY,CA 94720

来源：

PHYSICAL REVIEW LETTERS | 1978年 / 41卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.41.53

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

引用

页码：53 / 56

页数：4

共 16 条

[1] RENORMALIZED ORBITAL RADII [J].

ANDREONI, W ;

BALDERESCHI, A ;

MELONI, F ;

PHILLIPS, JC .

SOLID STATE COMMUNICATIONS, 1978, 25 (04) :245-248

[2] ELECTRONIC-STRUCTURE OF SILICON [J].

CHELIKOWSKY, JR ;

COHEN, ML .

PHYSICAL REVIEW B, 1974, 10 (12) :5095-5107

[3] ORBITAL MODEL OF THERMOCHEMICAL PARAMETERS [J].

CHELIKOWSKY, JR ;

PHILLIPS, JC .

PHYSICAL REVIEW LETTERS, 1977, 39 (26) :1687-1691

[4] QUANTUM-DEFECT THEORY OF HEATS OF FORMATION AND STRUCTURAL TRANSITION ENERGIES OF LIQUID AND SOLID SIMPLE METAL-ALLOYS AND COMPOUNDS [J].

CHELIKOWSKY, JR ;

PHILLIPS, JC .

PHYSICAL REVIEW B, 1978, 17 (06) :2453-2477

[5]

COHEN ML, 1970, SOLID STATE PHYS, V24, P38

[6] PHOTOEMISSION VALENCE-BAND DENSITIES OF STATES FOR SI, GE, AND GAAS USING SYNCHROTRON RADIATION [J].

GROBMAN, WD ;

EASTMAN, DE .

PHYSICAL REVIEW LETTERS, 1972, 29 (22) :1508-&

[7] ABINITIO EFFECTIVE CORE POTENTIALS - REDUCTION OF ALL-ELECTRON MOLECULAR-STRUCTURE CALCULATIONS TO CALCULATIONS INVOLVING ONLY VALENCE-ELECTRONS [J].

KAHN, LR ;

BAYBUTT, P ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) :3826-3853

[8] STRUCTURAL STABILITY OF SUBOCTET SIMPLE BINARY COMPOUNDS [J].

MACHLIN, ES ;

CHOW, TP ;

PHILLIPS, JC .

PHYSICAL REVIEW LETTERS, 1977, 38 (22) :1292-1295

[9] EMPIRICAL DESCRIPTION OF ROLE OF ELECTRONEGATIVITY IN ALLOY FORMATION [J].

MIEDEMA, AR ;

DEBOER, FR ;

DECHATEL, PF .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1973, 3 (08) :1558-1576

[10] NEW MODEL POTENTIAL FOR PSEUDOPOTENTIAL CALCULATIONS [J].

SIMONS, G .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :756-&

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