Structural, electronic and thermodynamic properties of half-metallic Co2CrZ(Z ¼Ga, Ge and As) alloys: First-principles calculations

Abstract Using first principles calculations, the structural, electronic, and magnetic properties of ferromagnetic half-metallic full-Heusler Co 2 CrZ ( Z = Ga , Ge and As ) alloy via the FP-LAPW method in the generalized gradient (GGA) and GGA+U approximations are compared with other experimental and theoretical results. The calculated equilibrium lattice constants were in qualitative agreement with the previous results. The existence of the energy gap in the minority spin (DOS and band structure) of Co 2 CrZ ( Z = Ga , Ge and As ) are an indication of being a potential half-metallic ferromagnetic HMF. The half-metallicity of the obtained material may prove useful for applications in spin-polarizers and spin-injectors of magnetic nanodevices. The calculated total spin magnetic moments are almost exactly that expected from Slater–Pauling rule. Thermal effects on some macroscopic properties of Co 2 CrZ ( Z = Ga , Ge and As ) are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the primitive cell volume, volume expansion coefficient, bulk modulus, heat capacity and Debye temperature with pressure and temperature in the ranges of 0–20 GPa and 0–3000 K, respectively are obtained successfully.