Ab initio study of iron and iron hydride: I. Cohesion, magnetism and electronic structure of cubic Fe and FeH

被引:42
作者
Elsasser, C
Zhu, J
Louie, SG
Fahnle, M
Chan, CT
机构
[1] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
[2] Max Planck Inst Met Res, D-70569 Stuttgart, Germany
[3] Iowa State Univ, Ames Lab, Ames, IA 50011 USA
[4] Iowa State Univ, Dept Phys, Ames, IA 50011 USA
关键词
D O I
10.1088/0953-8984/10/23/012
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The ab initio mixed-basis pseudopotential method based on the density-functional theory is applied to study the cohesion, ferromagnetism and electronic structure of iron and iron monohydride with cubic crystal structures. Spin-unpolarized and spin-polarized calculations are used to assess the transferability of norm-conserving ionic pseudopotentials for iron, and the level of accuracy obtainable for structural equations of state with reasonable effort. The influence of generalized gradient corrections on the cohesive properties is investigated. The results are compared directly to corresponding all-electron results obtained by using both FLAPW and LMTO-ASA methods.
引用
收藏
页码:5081 / 5111
页数:31
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