Interaction energies of point defects in metals: Non-local effect beyond the LSDA

被引：5

作者：

Hoshino, T ^{[1
]}

Zeller, R ^{[1
]}

Dederichs, PH ^{[1
]}

Asada, T ^{[1
]}

机构：

[1] FORSCHUNGSZENTRUM JULICH, FORSCHUNGSZENTRUM, INST FESTKORPERFORSCH, D-52545 JULICH, GERMANY

来源：

PHYSICA B-CONDENSED MATTER | 1997年 / 237卷

关键词：

defect interactions; point defect; generalized gradient approximation;

D O I：

10.1016/S0921-4526(97)00231-7

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We examine the non-local effect (NLE) beyond the LSDA for defect interactions, such as I-I(I = 3d and 4sp impurities) and V-I (V = vacancy) interactions, in metals (Al, Ni, Cu). The calculations are based on the generalized-gradient approximation proposed by Perdew and Wang. We find that the NLE is very small for I-I interations, while it becomes large for V-I interactions and depends on the host; the NLE is attractive for V-I interactions in Al, almost zero for V-I in Ni, and repulsive for V-I in Cu. The micromechanism of this host dependence is discussed.

引用

页码：361 / 362

页数：2

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