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

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.