Energetics of 3d impurities on the (001) surface of iron

被引：72

作者：

Nonas, B ^{[1
]}

Wildberger, K ^{[1
]}

Zeller, R ^{[1
]}

Dederichs, PH ^{[1
]}

机构：

[1] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

来源：

PHYSICAL REVIEW LETTERS | 1998年 / 80卷 / 20期

关键词：

D O I：

10.1103/PhysRevLett.80.4574

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a detailed ab initio study of the alloying process in the dilute limit for 3d atoms on the Fe(001) surface. The calculations are based on local density functional theory and apply a KKR-Green's function method for impurities on surfaces. For practically all 3d transition metal impurities on Fe(001) we find a strong tendency for a direct exchange mechanism into the first surface layer. The early 3d impurities V, Cr, and Mn strongly repel each other on neighboring positions within the first layer, while Ni and Cu atoms show a moderate repulsion. The ab initio results are in good agreement with STM studies for Cr/Fe(001) and present valuable predictions for all 3d/Fe(001) systems.

引用

页码：4574 / 4577

页数：4

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