Structural and magnetic properties of heusler alloys Pd ₂MnZ (Z=Ga, Ge, As): AB INITIO study

摘要

In this work, we report results of ab initio and Monte Carlo investigations of structural and magnetic properties in a series of Heusler compositions Pd_(2)MnZ (Z = Ga, Ge, As). It was found that for Pd_(2)MnGa and Pd_(2)MnAs, the stable martensitic state is realized on the contrast with Pd_(2)MnGe. The equilibrium lattice parameters for the series of Pd_(2)MnZ (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 Pd_(2)Mn-based alloys has been estimated in the framework of Monte Carlo simulations of Heisenberg model.