First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of FexNi2-xMn1+yAl1-yHeusler Alloys

Mikhail Zagrebin, Vladimir Sokolovskiy, Marina Klyuchnikova, Vasiliy Buchelnikov, N. Schryvers, J. Van Humbeeck
2015 MATEC Web of Conferences  
The composition dependences of crystal lattice parameters, bulk moduli, magnetic moments, magnetic exchange parameters, and Curie temperatures in FexNi2-xMn1+yAl1-y (0.2 x 1.8; 0.0 y 0.6) Heusler alloys are investigated with the help of first principles and Monte Carlo calculations. It is shown that equilibrium lattice parameters and MnY-MnZ magnetic exchange interactions increase with increasing Fe content (x). A crossover from ferromagnetic to antiferromagnetic interaction between nearest
more » ... between nearest neighbors MnY and MnZ atoms was observed in compositions with x 1.4 and 0.2 y 0.6. Such magnetic competitive behavior points to a complex magnetic structure in FexNi2-xMn1+yAl1-y. Calculated values of lattice parameters, magnetic moments, and Curie temperatures are in a good agreement with other theoretical results and available experimental data. This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits distribution, and reproduction in any medium, provided the original work is properly cited. XQUHVWULFWHG XVH
doi:10.1051/matecconf/20153305002 fatcat:u73c7hh2x5blplltlzaonxevqi