Ab Initio Study of the Structural, Magnetic, Electronic, and Thermodynamic Properties of Pd(2)MnZ (Z = Ga, Ge, As) Heusler Alloys

摘要

The results of examination of the structural, magnetic, electronic, and thermodynamic properties of Pd(2)MnZ (Z = Ga, Ge, As) Heusler alloys obtained in ab initio and Monte Carlo modeling are presented. It is demonstrated that a stable martensitic state is possible for Pd2MnGa and Pd2MnAs alloys. The equilibrium lattice parameter increases in the considered series of alloys with the number of valence electrons per atom (e/a). The Curie temperature of Pd(2)MnZ (Z = Ga, Ge, As) alloys is determined using the calculated parameters of exchange interaction and total magnetic moments.