Структурные, магнитные, электронные и термодинамические свойства сплавов Гейслера Pd-=SUB=-2-=/SUB=-MnZ (Z=Ga, Ge, As): исследование ab initio | Zendy

О. Н. Мирошкина | Zendy; М. А. Загребин | Zendy; В.В. Соколовский | Zendy; V. D. Buchelnikov | Zendy

Open Access

Структурные, 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 -

физика твердого тела

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.

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