Influence of electron correlations on ground-state properties of III-V semiconductors

被引：72

作者：

Kalvoda, S ^{[1
]}

Paulus, B ^{[1
]}

Fulde, P ^{[1
]}

Stoll, H ^{[1
]}

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70550 STUTTGART,GERMANY

来源：

PHYSICAL REVIEW B | 1997年 / 55卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.55.4027

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Lattice constants and bulk moduli of eleven cubic III-V semiconductors are calculated using an ab initio scheme. Correlation contributions of the valence electrons, in particular, are determined using increments for localized bonds and for pairs and triples of such bonds; individual increments, in turn, are evaluated using the coupled cluster approach with single and double excitations. Core-valence correlation is taken into account by means of a core polarization potential. Combining the results at the correlated level with corresponding Hartree-Fock data, we obtain lattice constants that agree with experiment within an average error of -0.2%; bulk moduli are accurate to +4% We discuss in detail the influence of the various correlation contributions on lattice constants and bulk moduli.

引用

页码：4027 / 4030

页数：4

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