Electronic and magnetic properties of Fe2SiC

  • Nadjet Metadjer
  • Lilia Beldi
  • Bachir Bouhafs
  • Pierre Ruterana
Regular Article
First Online:
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Revised:

Abstract

The electronic structure and magnetic properties of Fe2SiC 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), Fe2SiC 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 Fe2SiC increases from 0.41 to 4.33μB when the Hubbard U parameter for iron is considered.

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Nadjet Metadjer
    • 1
    • 2
  • Lilia Beldi
    • 1
  • Bachir Bouhafs
    • 1
  • Pierre Ruterana
    • 2
  1. 1.Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Faculté des Sciences Exactes, Université Djilali Liabès de Sidi Bel-AbbèsSidi Bel-AbbèsAlgérie
  2. 2.Centre de Recherche sur les Ions, les Matériaux et la Photonique (CIMAP), UMR 6252, CNRS ENSICAEN, CEA UCBNCaenFrance

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