C Elsässer et al 1998 J. Phys.: Condens. Matter 10 5081 doi:10.1088/0953-8984/10/23/012
Ab initio study of iron and iron hydride: I. Cohesion, magnetism and electronic structure of cubic Fe and FeH
C Elsässer
,
, J Zhu, S G Louie, M Fähnle and C T Chan§
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.
- PACS
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71.20.Ps Other inorganic compounds
71.20.Be Transition metals and alloys
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 23 (15 June 1998)
Received 23 January 1998
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Ab initio study of iron and iron hydride: I. Cohesion, magnetism and electronic structure of cubic Fe and FeH
C Elsässer et al 1998 J. Phys.: Condens. Matter 10 5081
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