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
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