Phase stability, electronic, magnetic and elastic properties of Ni2CoZ(Z = Ga, Sn): A first principles study with GGA method and GGA+U approach

Abstract First principles calculations based on density functional theory are used to investigate the phase stability, electronic, magnetic and elastic properties of ferromagnetic metallic full-Heusler Ni 2 Co Z ( Z  = Ga, Sn) alloys via the FP-LAPW method by the generalized gradient GGA and GGA+U approximations for the exchange and correlation energy, within the Perdew–Burke–Ernzerhof (PBE 96) parameterization. The results of calculating electronic structures and magnetic properties reveal that the both Ni 2 CoGa and Ni 2 CoSn crystallize in L2 1 phase with regular cubic structure. The two investigated compounds exhibit metallic ferromagnetic behaviors for the GGA+U calculation. The computation of elastic constants with GGA+U approach shows that our compounds are mechanically stable.