Structural and magnetic properties of heusler alloys Pd2MnZ (Z=Ga, Ge, As): AB INITIO study

In this work, we report results of ab initio and Monte Carlo investigations of structural and magnetic properties in a series of Heusler compositions Pd2MnZ (Z = Ga, Ge, As). It was found that for Pd2MnGa and Pd2MnAs, the stable martensitic state is realized on the contrast with Pd2MnGe. The equilibrium lattice parameters for the series of Pd2MnZ (Z = Ga, Ge, As) compounds increase with increasing the number of valence electrons per atom (e/a ratio). Having calculated total magnetic moments and magnetic exchange parameters from ab initio methods, the Curie temperature for Pd2Mn-based alloys has been estimated in the framework of Monte Carlo simulations of Heisenberg model