What density-functional theory can tell us about the spin-density wave in Cr

被引:65
作者
Cottenier, S
De Vries, B
Meersschaut, J
Rots, M
机构
[1] Katholieke Univ Leuven, Inst Kern & Stralingsfys, B-3001 Louvain, Belgium
[2] Argonne Natl Lab, Argonne, IL 60439 USA
关键词
D O I
10.1088/0953-8984/14/12/314
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The energy-versus-volume curve of the spin-density wave (SDW) in body-centred-cubic Cr is calculated with the density functional theory/full-potential linearized augmented plane wave (DFT/FLAPW) method using the generalized gradient approximation (GGA). The predicted ground state is not the SDW, in contrast to an earlier FLAPW calculation. A conjecture is formulated that the widely varying results of the local density approximation (LDA) and GGA- and of different solution methods-can be scaled by the size of the calculated moment. As a consequence, experimentally relevant properties of the SDW can be calculated by tuning the moment. The implications of these results for the ability of DFT to describe Cr are discussed.
引用
收藏
页码:3275 / 3283
页数:9
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