1ST-PRINCIPLES IONICITY SCALES .2. STRUCTURAL COORDINATES FROM ATOMIC CALCULATIONS

被引：49

作者：

GARCIA, A

COHEN, ML

机构：

[1] LAWRENCE BERKELEY LAB, DIV MAT SCI, BERKELEY, CA 94720 USA

[2] UNIV CALIF BERKELEY, DEPT PHYS, BERKELEY, CA 94720 USA

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.47.4221

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Estimates of atomic size and electronegativity are obtained directly from first-principles calculations of the atomic valence electronic charge density. Significant information about the bonding in the solid state is extracted from the computed atomic parameters, and a first-principles mapping to the semiempirical Pauling ionicity scale is presented.

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页码：4221 / 4225

页数：5

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