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

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Published in Journal of Magnetism and Magnetic Materials. 2004, vol. 283, p. 238-246
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 structureMetal–insulator transitionDisorderMagnetismFe-alloys
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Structures
Research group Groupe Giamarchi
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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. https://archive-ouverte.unige.ch/unige:35772

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Deposited on : 2014-04-16

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