Eur. Phys. J. B (2014) 87: 240
https://doi.org/10.1140/epjb/e2014-50068-6

Regular Article

Electronic and magnetic properties of Fe₂SiC

¹ Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Faculté des Sciences Exactes, Université Djilali Liabès de Sidi Bel-Abbès, 22000 Sidi Bel-Abbès, Algérie
² Centre de Recherche sur les Ions, les Matériaux et la Photonique (CIMAP), UMR 6252, CNRS ENSICAEN, CEA UCBN, 6 Boulevard du Maréchal Juin, 14050 Caen, France

^a Present address: The Abdus Salam International Centre for Theoretical Physics (ICTP).
^b e-mail: bbouhafs@ictp.it

Received: 28 January 2014
Received in final form: 12 August 2014
Published online: 20 October 2014

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 4.33μ_B when the Hubbard U parameter for iron is considered.