Ab-initio calculations for 3d impurities on Fe(001) and Ni(001)

被引：42

作者：

Nonas, B ^{[1
]}

Wildberger, K ^{[1
]}

Zeller, R ^{[1
]}

Dederichs, PH ^{[1
]}

机构：

[1] FORSCHUNGSZENTRUM JULICH, FORSCHUNGSZENTRUM, INST FESTKORPERFORSCH, D-52425 JULICH, GERMANY

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 1997年 / 165卷 / 1-3期

关键词：

3d impurities; structure; surface; Green's function;

D O I：

10.1016/S0304-8853(96)00489-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present ab-initio calculations for the electronic structure of 3d impurities on Fe and Ni(001) surfaces. The calculations are based on local density functional theory and apply a KKR Green's function method for impurities on surfaces. We consider single 3d impurities as adatoms on hollow sites in the first 'vacuum' layer and as substitutional impurities in the surface layer. For Fe, Mn, and Cr impurities the moments are considerably enhanced compared to the bulk, but the moments of the adatom and the surface site differ surprisingly little in size. While a Mn adatom couples ferromagnetically to the bulk moments, we find antiferromagnetic coupling for the surface position. We also perform calculations for adatom dimers and determine their magnetic coupling. On the Ni(001) surface the 3d moments are more strongly enhanced than on the Fe surface and within the 3d series a broad two state region exists.

引用

页码：137 / 140

页数：4

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