BULK AND SURFACE MAGNETISM AND INTERPLANAR SPACINGS IN GD FROM FIRST-PRINCIPLES CALCULATIONS

被引:46
作者
ERIKSSON, O
AHUJA, R
ORMECI, A
TRYGG, J
HJORTSTAM, O
SODERLIND, P
JOHANSSON, B
WILLS, JM
机构
[1] LOS ALAMOS NATL LAB,DIV THEORET,LOS ALAMOS,NM 87544
[2] LAWRENCE LIVERMORE NATL LAB,LIVERMORE,CA 94550
来源
PHYSICAL REVIEW B | 1995年 / 52卷 / 06期
关键词
D O I
10.1103/PhysRevB.52.4420
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The magnetic ground state of bulk Gd and surface Gd is investigated by means of first-principles calculations based on the local-spin-density approximation. Good agreement between theory and experiment is found for all calculated bulk properties only if we treat the 4f states as core electrons. For the bulk calculations we also studied the effect of the generalized gradient correction to the potential, and also good agreement between theory and experiment was found only when we treated the 4f states as core electrons. At compressed volumes we predict that bulk Gd should become antiferromagnetic. Our calculations reproduce the experimentally determined, ferromagnetic alignment between the surface and subsurface layers of Gd (0001), as well as a similar to 0.13 Angstrom inward relaxation of the surface layer.
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页码:4420 / 4426
页数:7
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