Open AccessСтруктурные, магнитные, электронные и термодинамические свойства сплавов Гейслера Pd-=SUB=-2-=/SUB=-MnZ (Z=Ga, Ge, As): исследование ab initio
Author(s) -
О. Н. Мирошкина,
М. А. Загребин,
В.В. Соколовский,
V. D. Buchelnikov
Publication year - 2018
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2018.06.45987.20m
Subject(s) - curie temperature , ab initio , materials science , ab initio quantum chemistry methods , condensed matter physics , valence electron , atom (system on chip) , magnetic moment , monte carlo method , electron , lattice constant , thermodynamics , ferromagnetism , chemistry , physics , molecule , quantum mechanics , statistics , mathematics , organic chemistry , computer science , diffraction , optics , embedded system
The results of examination of the structural, magnetic, electronic, and thermodynamic properties of Pd_2MnZ (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 Pd_2MnGa and Pd_2MnAs 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_2MnZ (Z = Ga, Ge, As) alloys is determined using the calculated parameters of exchange interaction and total magnetic moments.