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In this work, we report results of ab initio and Monte Carlo investigations of structural and magnetic properties in a series of Heusler compositions Pd2 MnZ (Z = Ga, Ge, As). It was found that for Pd2 MnGa and Pd2 MnAs, the stable martensitic state is realized on the contrast with Pd2 MnGe. The equilibrium lattice parameters for the series of Pd2 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 Pd2 Mn-based alloys has been estimated in the framework of Monte Carlo simulations of Heisenberg model.

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

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