DENSITY-FUNCTIONAL CALCULATION OF EFFECTIVE COULOMB INTERACTIONS IN METALS

被引：808

作者：

ANISIMOV, VI ^{[1
]}

GUNNARSSON, O ^{[1
]}

机构：

[1] MAX PLANCK INST FESTKORPERFORSCH,W-7000 STUTTGART 80,GERMANY

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.43.7570

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The effective Coulomb interaction between the localized electrons is calculated for Fe and Ce. It is found that a change in the number of 3d electrons in Fe is only screened to about 50% inside the Fe atom where the change was made, although perfect (100%) screening was expected for a metallic system like Fe. In Ce, on the other hand, the screening is very efficient. The difference is discussed. For Ce the calculated Coulomb interaction (6 eV) is in good agreement with experiment, while the result (6 eV) for Fe is surprisingly large.

引用

页码：7570 / 7574

页数：5

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