INTERACTION ENERGIES OF IMPURITIES IN CU AND NI

被引：29

作者：

KLEMRADT, U

DRITTLER, B

ZELLER, R

DEDERICHS, PH

机构：

[1] Institut F̈r Festkörperforschung, Kernforschungsanlage J̈lich

来源：

PHYSICAL REVIEW LETTERS | 1990年 / 64卷 / 23期

关键词：

19;

D O I：

10.1103/PhysRevLett.64.2803

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present systematic local-density-functional calculations for the interaction energies of 3d and 4sp impurities (Sc Br) with vacancies in Cu and Ni crystals. We apply the Kohn-Korringa-Rostoker Greens-function method and evaluate the full anisotropic charge density. The interaction energies are obtained by total-energy calculations and by a newly derived formula based on the Hellmann-Feynman theorem. Both methods agree very well and confirm the experimentally known trends. © 1990 The American Physical Society.

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页码：2803 / 2806

页数：4

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