Scientific article
English

Electronic structure and magnetism for FeSi(1−x)Gex from supercell calculations

Published inJournal of magnetism and magnetic materials, vol. 283, p. 238-246
Publication date2004
Abstract

Recent studies of FeSiGe, which found a transition from an insulating to a magnetic metallic state near x=0.25, have revived the discussion about the role of strong correlation in these systems. Here are spin polarized band calculations made for 64-atom supercells of FeSiGe for different x and different volumes for large x. The results show that the small band gap in FeSi is closed for x larger than 0.3, because of both substitutional disorder and increased volume. Ferromagnetism appears near this composition and becomes enforced for increasing x. The x-dependence of the electronic specific heat can be understood from the exchange splitting of the density-of-states near the gap. Strong volume dependencies for the properties of FeGe suggest experiments using pressure instead of x for investigations of the gap.

Keywords
  • Electronic structure
  • Metal–insulator transition
  • Disorder
  • Magnetism
  • Fe-alloys
Research groups
Citation (ISO format)
JARLBORG, Thomas N. Electronic structure and magnetism for FeSi(1−x)Gex from supercell calculations. In: Journal of magnetism and magnetic materials, 2004, vol. 283, p. 238–246. doi: 10.1016/j.jmmm.2004.05.028
Main files (1)
Article (Submitted version)
accessLevelPublic
Identifiers
Journal ISSN0304-8853
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287downloads

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