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Electronic and magnetic properties of Fe 2 SiC

Author

Listed:
  • Nadjet Metadjer
  • Lilia Beldi
  • Bachir Bouhafs
  • Pierre Ruterana

Abstract

The electronic structure and magnetic properties of Fe 2 SiC compound have been studied using the framework of an all-electron full-potential linearized augmented-plane wave (FP-LAPW) method within the local density (LSDA) and + U corrected (LSDA + U) approximations. An antiferromagnetic spin ordering of Fe atoms is shown to be the ground state for this compound. From the electronic band structures and density of states (DOS), Fe 2 SiC has a metallic character and from the analysis of the site and momentum projected densities, it is deduced that the bonding is achieved through hybridization of Fe-3d with C-2p states and Fe-3d with Si-3p states. It is also pointed out that the Fe-C bonding is more covalent than Fe-Si. In the FM phase, the spin polarized calculations indicate that the total magnetic moment of Fe 2 SiC increases from 0.41 to 4.33μ B when the Hubbard U parameter for iron is considered. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Suggested Citation

  • Nadjet Metadjer & Lilia Beldi & Bachir Bouhafs & Pierre Ruterana, 2014. "Electronic and magnetic properties of Fe 2 SiC," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 87(10), pages 1-9, October.
    • Handle: RePEc:spr:eurphb:v:87:y:2014:i:10:p:1-9:10.1140/epjb/e2014-50068-6
    DOI: 10.1140/epjb/e2014-50068-6
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    Solid State and Materials;

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