ATOMIC ELECTRONEGATIVITY FROM DENSITY FUNCTIONAL THEORY

被引：20

作者：

ALONSO, JA ^{[1
]}

GIRIFALCO, LA ^{[1
]}

机构：

[1] UNIV PENN, RES STRUCT MATTER LAB, PHILADELPHIA, PA 19104 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1980年 / 73卷 / 03期

关键词：

D O I：

10.1063/1.440244

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：1313 / 1319

页数：7

共 45 条

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[2] GRADIENT CORRECTIONS IN ENERGY DENSITY FUNCTIONAL [J].

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[3] NONLOCAL APPROXIMATION TO EXCHANGE POTENTIAL AND KINETIC-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS [J].

ALONSO, JA ;

GIRIFALCO, LA .

PHYSICAL REVIEW B, 1978, 17 (10) :3735-3743

[4] ELECTRONEGATIVITY PARAMETERS OF THE THEORY OF HEATS OF ALLOY FORMATION [J].

ALONSO, JA ;

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[5] CHARGE-TRANSFER AND HEAT OF FORMATION IN CSCL INTERMETALLIC COMPOUNDS [J].

ALONSO, JA ;

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JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1978, 39 (01) :79-87

[6] NON-LOCALITY AND THE ENERGY OF ALLOY FORMATION [J].

ALONSO, JA ;

GIRIFALCO, LA .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1978, 8 (12) :2455-2460

[7]

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[8]

Bennett L.H., 1974, CHARGE TRANSFER ELEC

[9] 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

[10] VALIDITY OF LOCAL DENSITY KINETIC-ENERGY EXPRESSIONS FOR ELECTRONIC-STRUCTURE CALCULATIONS [J].

CHELIKOWSKY, JR .

SOLID STATE COMMUNICATIONS, 1980, 33 (12) :1201-1204

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