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

Olga Miroshkina; Mikhail Zagrebin; Vladimir Sokolovskiy; Vasiliy Buchelnikov

doi:10.1051/epjconf/201818505007

Proceedings

Open Access

EPJ Web of Conferences 185, 05007 (2018)
https://doi.org/10.1051/epjconf/201818505007

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

Olga Miroshkina¹^*, Mikhail Zagrebin¹^,2, Vladimir Sokolovskiy¹^,3 and Vasiliy Buchelnikov¹

¹ Chelyabinsk State University, 454001 Chelyabinsk, Russia
² National Research South Ural State University, 454080 Chelyabinsk, Russia
³ National University of Science and Technology “MIS&S”, 119991 Moscow, Russia

^* Corresponding author: miroshkina.on@yandex.ru

Published online: 4 July 2018

Abstract

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.

© The Authors, published by EDP Sciences, 2018

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