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

共 11 条

[1] ALONSO JA, 1978, PREPRINT
[2] GELATT CD, 1977, PHYS REV B, V15, P1610
[3] HODGES CH, 1972, PHIL MAG, V26, P75
[4] INHOMOGENEOUS ELECTRON-GAS
RAJAGOPAL, AK
CALLAWAY, J
[J]. PHYSICAL REVIEW B, 1973, 7 (05) : 1912 - 1919
[5] MIEDEMA AR, 1976, J LESS COMMON METALS, V32, P107
[6] NIEMINEN RM, 1976, J PHYS F, V6, P570
[7] PETTIFOR DG, 1976, COMMUN PHYS, V1, P141
[8] THEORY OF ENERGY-BANDS AND RELATED PROPERTIES OF 4D TRANSITION-METALS .3. S AND D CONTRIBUTIONS TO EQUATION OF STATE
PETTIFOR, DG
[J]. JOURNAL OF PHYSICS F-METAL PHYSICS, 1978, 8 (02): : 219 - 230
[9] PETTIFOR DG, UNPUBLISHED
[10] OFF-DIAGONAL DISORDER AND ENERGY OF FORMATION IN TRANSITIONAL ALLOYS
VANDERREST, J
GAUTIER, F
BROUERS, F
[J]. JOURNAL OF PHYSICS F-METAL PHYSICS, 1975, 5 (12): : 2283 - 2293

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