Ab-initio study of structural, elastic, thermal, electronic and magnetic properties of quaternary Heusler alloys CoMnCrZ (Z = Al, As, Si, Ge)

  • Mohamed Walid MohamediEmail author
  • Abbes Chahed
  • Amina Amar
  • Habib Rozale
  • Abdelaziz Lakdja
  • Omar Benhelal
  • Adlane Sayede
Regular Article


First-principles approach is used to study the structural, electronic and magnetic properties of CoMnCrZ (Z = Al, Si, Ge and As) quaternary Heusler compounds, using full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation (GGA). The computed equilibrium lattice parameters agree well with the available theoretical data. The obtained negative formation energy shows that CoMnCrZ (Z = Al, Si, Ge, As) compounds have strong structural stability. The elastic constants C ij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young’s modulus, Poisson’s ratio, sound velocities, Debye temperature and melting temperature were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants C ij . Our calculations with the GGA approximation predict that CoMnCrGe, CoMnCrAl, CoMnCrSi and CoMnCrAs are half-metallic ferrimagnets (HMFs) with a half-metallic gap E HM of 0.03 eV, 0.19 eV, 0.34 eV and 0.50 eV for, respectively. We also find that the half-metallicity is maintained on a wide range of lattice constants.


Solid State and Materials 


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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • Mohamed Walid Mohamedi
    • 1
    Email author
  • Abbes Chahed
    • 1
  • Amina Amar
    • 1
  • Habib Rozale
    • 1
  • Abdelaziz Lakdja
    • 1
  • Omar Benhelal
    • 1
  • Adlane Sayede
    • 2
  1. 1.Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-AbbesSidi Bel-AbbesAlgeria
  2. 2.UCCS, CNRS-UMR 8181, Université d’Artois, Faculté des Sciences Jean PerrinLens CedexFrance

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