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

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 et al 1998 J. Phys.: Condens. Matter 10 5081-5111 doi: 10.1088/0953-8984/10/23/012

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C Elsässer

, J Zhu

, S G Louie

, M Fähnle

and C T Chan§

Department of Physics, University of California, Berkeley, CA 94720, USA

Max-Planck-Institut für Metallforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
§ Ames Laboratory and Department of Physics, Iowa State University, Ames, IA 50011, USA

Abstract. 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.

Print publication: 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

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