EPJ Web Conf.
Volume 185, 2018Moscow International Symposium on Magnetism (MISM 2017)
|Number of page(s)||4|
|Published online||04 July 2018|
Ab initio study of magnetic and structural properties of Fe-Ga alloys
Chelyabinsk State University, 454 001 Chelyabinsk, Russia
2 National Research South Ural State University, 454001 Chelyabinsk, Russia
3 National University of Science and Technology ‘MIS&S’, 119991 Moscow, Russia
* Corresponding author: firstname.lastname@example.org (M. Matyunina)
Published online: 4 July 2018
The structural and magnetic properties for a series of Fe100-xGax alloys (x = 18 – 30 at.%) are studied in the framework of first-principles calculations and Monte Carlo simulations. The both, general gradient approximation and local density approximation are considered for the exchange-correlation functional. The ground state ab initio calculations are performed for both D03 and L12 crystal structures. It is shown that for general gradient approximation, the optimized lattice parameters and total magnetic moments are found in the better agreement with experimental ones. Using the calculated exchange coupling constants for studied compositions, Curie temperatures are estimated by means of Monte Carlo simulations of Heisenberg Hamiltonian.
© The Authors, published by EDP Sciences, 2018
This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.