Open AccessThe effect of exchange-correlation potentials on magnetic properties of Fe-(Ga, Ge, Al) alloys
Author(s) -
М. А. Загребин,
M. V. Matyunina,
V. V. Sokolovskiy,
V. D. Buchelnikov
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1389/1/012087
Subject(s) - curie temperature , local density approximation , condensed matter physics , ab initio , coherent potential approximation , magnetic moment , ab initio quantum chemistry methods , curie , density functional theory , materials science , work (physics) , coupling (piping) , coupling constant , chemistry , thermodynamics , physics , ferromagnetism , electronic structure , computational chemistry , quantum mechanics , metallurgy , molecule , organic chemistry
This work presents a theoretical study of magnetic properties from first-principles calculations for binary Fe 100– x Z x type alloys ( Z = Ga, Ge, Al) in concentration range of 3.125 < x < 21.875 at.%. The both, general gradient approximation and local density approximation are considered for the exchange-correlation functional. Ab initio calculations are performed for A2 and D0 3 crystal structures. It is shown that for local density approximation, magnetic moments are found in the better agreement with experimental ones. Using the calculated exchange coupling constants for studied compositions, Curie temperatures were estimated by means of mean field approximation. It was found that the obtained Curie temperatures are in qualitative agreement with the experiment.