COHESIVE PROPERTIES OF CRYSTALLINE SOLIDS BY THE GENERALIZED GRADIENT APPROXIMATION

被引：50

作者：

KONG, XJ ^{[1
]}

CHAN, CT ^{[1
]}

HO, KM ^{[1
]}

YE, YY ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL, DEPT PHYS, AMES, IA 50011 USA

来源：

PHYSICAL REVIEW B | 1990年 / 42卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.42.9357

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The cohesive properties of Al, C, and Si are calculated using the generalized gradient approximation (GGA) of Perdew and co-workers. Results of numerical tests of atomic total energies and ionization energies are also presented. Cohesive energies calculated with the GGA agree much better with experimental values than results calculated with the local-density approximation, which usually overbinds. The improvement is mainly due to the better error-cancellation property of GGA. © 1990 The American Physical Society.

引用

页码：9357 / 9364

页数：8

共 47 条

[31] CORRELATION ENERGY OF AN ELECTRON GAS WITH A SLOWLY VARYING HIGH DENSITY
MA, SK
BRUECKNE.KA
[J]. PHYSICAL REVIEW, 1968, 165 (01): : 18 - &
[32] March NH, 1983, THEORY INHOMOGENEOUS
[33] MOORE CE, 1970, US NBS NAT REF DATA, V34
[34] MORUZZI VL, 1989, CALCULATED PROPERTIE
[35] PERDEW JP, 1986, PHYS REV B, V34, P7406, DOI 10.1103/PhysRevB.34.7406
[36] DENSITY-FUNCTIONAL APPROXIMATION FOR THE CORRELATION-ENERGY OF THE INHOMOGENEOUS ELECTRON-GAS
PERDEW, JP
[J]. PHYSICAL REVIEW B, 1986, 33 (12): : 8822 - 8824
[37] ACCURATE DENSITY FUNCTIONAL FOR THE ENERGY - REAL-SPACE CUTOFF OF THE GRADIENT EXPANSION FOR THE EXCHANGE HOLE
PERDEW, JP
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (16) : 1665 - 1668
[38] ACCURATE AND SIMPLE DENSITY FUNCTIONAL FOR THE ELECTRONIC EXCHANGE ENERGY - GENERALIZED GRADIENT APPROXIMATION
PERDEW, JP
YUE, W
[J]. PHYSICAL REVIEW B, 1986, 33 (12): : 8800 - 8802
[39] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS
PERDEW, JP
ZUNGER, A
[J]. PHYSICAL REVIEW B, 1981, 23 (10): : 5048 - 5079
[40] PERDEW JP, 1988, CONDENSED MATTER THE, V3, P235

← 1 2 3 4 5 →