HEAT OF FORMATION WITHIN THE DENSITY FUNCTIONAL FORMALISM

被引：19

作者：

PETTIFOR, DG ^{[1
]}

VARMA, CM ^{[1
]}

机构：

[1] BELL TEL LABS INC,MURRAY HILL,NJ 07974

来源：

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS | 1979年 / 12卷 / 07期

关键词：

D O I：

10.1088/0022-3719/12/7/002

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The theory of Hodges and Stott (1972) on the heats of formation within the density functional formalism is extended to include explicitly the change in Wigner-Seitz boundary conditions on the formation of the alloy. The derivation given here leads directly to a surface term in addition to the charge transfer term and the two taken together are shown to be simply the change in the sum of the one-electron band energies.

引用

页码：L253 / L255

页数：3