EFFECTS OF INTRA-ATOMIC CORRELATIONS ON THE EQUILIBRIUM LATTICE PROPERTIES OF TRANSITION-METALS

被引：4

作者：

BEIDEN, SV

ZEIN, NE

SAMOLYUK, GD

机构：

[1] Russian Research Centre Kurchatov Institute, Moscow

来源：

PHYSICS LETTERS A | 1993年 / 177卷 / 02期

关键词：

D O I：

10.1016/0375-9601(93)90529-9

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We propose a new form of the density functional that takes into account the intra-atomic correlations of valence d-electrons in 3d-transition metals. A Gutzwiller-type variational many-body wavefunction is used to define the functional. The method is applied to the calculation of the equilibrium volume and bulk modulus in 3d and 4d metals. Our approach explains the observed softening of the bulk modulus in paramagnetic Mn in comparison with other metals.

引用

页码：167 / 171

页数：5

共 24 条

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