Electronic and magnetic properties of Fe2SiC

  • Nadjet Metadjer
  • Lilia Beldi
  • Bachir Bouhafs
  • Pierre Ruterana
Regular Article


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.


Solid State and Materials 


  1. 1.
    V.H. Nowotny, Prog. Solid State Chem. 5, 27 (1971)CrossRefGoogle Scholar
  2. 2.
    S.E. Lofland, J.D. Hettinger, K. Harrell, P. Finkel, S. Gupta, M.W. Barsoum, G. Hug, Appl. Phys. Lett. 84, 508 (2004)CrossRefADSGoogle Scholar
  3. 3.
    Z.J. Lin, M.S. Li, Y.C. Zhou, J. Mater. Sci. Technol. 23, 145 (2007)CrossRefGoogle Scholar
  4. 4.
    A. Bouhemadou, Physica B 403, 2707 (2008)CrossRefADSGoogle Scholar
  5. 5.
    S.E. Lofland, J.D. Hettinger, T. Meehan, A. Bryan, P. Finkel, S. Gupta, M.W. Barsoum, G. Hug, Phys. Rev. B 74, 174501 (2006)CrossRefADSGoogle Scholar
  6. 6.
    M.W. Barsoum, Prog. Solid State Chem. 28, 201 (2000)CrossRefGoogle Scholar
  7. 7.
    P. Eklund, M. Bekers, U. Jansson, H. Högberg, L. Hultman, Thin Solid Films 518, 1851 (2010)CrossRefADSGoogle Scholar
  8. 8.
    M. Magnuson, M. Mattesini, O. Wilhemsson, J. Emmerlich, J.-P. Palmquist, S. Li, R. Ahuja, L. Hultman, O. Eriksson, U. Jansson, Phys. Rev. B 74, 205102 (2006)CrossRefADSGoogle Scholar
  9. 9.
    C. Lang, M.W. Barsoum, P. Schaaf, Appl. Surf. Sci. 254, 1232 (2007)CrossRefADSGoogle Scholar
  10. 10.
    J.C. Nappé, Ph. Grosseau, F. Audubert, B. Guilhot, M. Beauvy, M. Benabdesselam, I. Monnet, J. Nucl. Mater. 385, 304 (2009)CrossRefADSGoogle Scholar
  11. 11.
    M.W. Barsoum, MAX Phases: Properties of Machinable Carbides and Nitrides (Wiley-VCH Verlag GmbH, Weinheim, 2013)Google Scholar
  12. 12.
    T. Ouisse, D. Chaussende, Phys. Rev. B 85, 104110 (2012)CrossRefADSGoogle Scholar
  13. 13.
    M. Dahlqvist, B. Alling, I.A. Abrikosov, J. Rosen, Phys. Rev. B 84, 220403 (2011)CrossRefADSGoogle Scholar
  14. 14.
    P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvanicha, J. Luitz: WIEN2k, An augmented plane Wave Plus Local Orbitals program for calculating Crystal Properties. K. Schwarz, Techn. Universität, Wien,Vienna, Austria (2001)Google Scholar
  15. 15.
    K. Momma, F. Izumi, J. Appl. Crystallogr. 44, 1272 (2011)CrossRefGoogle Scholar
  16. 16.
    E. Wimmer, H. Krakauer, M. Weinert, A.J. Freeman, Phys. Rev. B 24, 864 (1981)CrossRefADSGoogle Scholar
  17. 17.
    J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)CrossRefADSGoogle Scholar
  18. 18.
    G. Hug, Phys. Rev. B 74, 184113 (2006)CrossRefADSGoogle Scholar
  19. 19.
    Z. Sun, D. Music, R. Ahuja, S. Li, J.M. Schneider, Phys. Rev. B 70, 092102 (2004)CrossRefADSGoogle Scholar
  20. 20.
    H.I. Aaronson, Metall. Trans. A 17, 1095 (1986)CrossRefGoogle Scholar
  21. 21.
    W. Luo, R. Ahuja, J. Phys.: Condens. Matter 20, 064217 (2008)ADSGoogle Scholar
  22. 22.
    S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Phys. Rev. B 57, 1505 (1998)CrossRefADSGoogle Scholar
  23. 23.
    F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1994)MathSciNetCrossRefADSGoogle Scholar
  24. 24.
    M. Mattesini, M. Magnuson, J. Phys.: Condens. Matter 25, 035601 (2013)ADSGoogle Scholar
  25. 25.
    T. Liao, J.Y. Wang, Y.C. Zhou, J. Phys.: Condens. Matter 18, 6183 (2006)ADSGoogle Scholar
  26. 26.
    A. Yakoubi, L. Beldi, B. Bouhafs, M. Ferhat, P. Ruterana, Solid State Commun. 139, 485 (2006)CrossRefADSGoogle Scholar
  27. 27.
    B. Daoudi, A. Yakoubi, L. Beldi, B. Bouhafs, Acta Mater. 55, 4161 (2007)CrossRefGoogle Scholar

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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