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

Mohamed Walid Mohamedi (), Abbes Chahed, Amina Amar, Habib Rozale, Abdelaziz Lakdja, Omar Benhelal and Adlane Sayede
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Mohamed Walid Mohamedi: Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes
Abbes Chahed: Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes
Amina Amar: Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes
Habib Rozale: Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes
Abdelaziz Lakdja: Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes
Omar Benhelal: Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes
Adlane Sayede: UCCS, CNRS-UMR 8181, Université d’Artois, Faculté des Sciences Jean Perrin

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 12, 1-10

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1140/epjb/e2016-70183-6

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