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

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Abstract

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.

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Authors and Affiliations

  1. Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes, Sidi Bel-Abbes, 22000, Algeria

    Mohamed Walid Mohamedi, Abbes Chahed, Amina Amar, Habib Rozale, Abdelaziz Lakdja & Omar Benhelal

  2. UCCS, CNRS-UMR 8181, Université d’Artois, Faculté des Sciences Jean Perrin, Rue Jean Souvraz, SP 18, 62307, Lens Cedex, France

    Adlane Sayede

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  1. Mohamed Walid Mohamedi
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  2. Abbes Chahed
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  3. Amina Amar
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  5. Abdelaziz Lakdja
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  6. Omar Benhelal
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Correspondence to Mohamed Walid Mohamedi.

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Mohamedi, M.W., Chahed, A., Amar, A. et al. Ab-initio study of structural, elastic, thermal, electronic and magnetic properties of quaternary Heusler alloys CoMnCrZ (Z = Al, As, Si, Ge). Eur. Phys. J. B 89, 267 (2016). https://doi.org/10.1140/epjb/e2016-70183-6

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  • DOI: https://doi.org/10.1140/epjb/e2016-70183-6

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