AB-INITIO CALCULATION OF THE PROPERTIES OF THE GD(0001) SURFACE

被引：27

作者：

BYLANDER, DM

KLEINMAN, L

机构：

[1] Department of Physics, University of Texas, Austin

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.50.4996

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A previous ab initio calculation of the Gd(0001) surface found that the surface plane relaxed outward by 6.3% and is antiferromagnetically oriented with respect to the bulk magnetization. Experiment shows it relaxes inward by 3.5% and is either ferromagnetic or canted with in-plane component ferromagnetic with respect to the bulk. After correcting errors inherent in the local-spin-density approximation for exchange and correlation we find that the surface is ferromagnetically oriented and that it relaxes inward by 3.38%.

引用

页码：4996 / 4999

页数：4

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