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

• Main Authors: Zagrebin Mikhail, Sokolovskiy Vladimir, Klyuchnikova Marina, Buchelnikov Vasiliy
• Format: Article
• Language: English
• Published: EDP Sciences 2015-01-01
• Series: MATEC Web of Conferences
• Online Access: http://dx.doi.org/10.1051/matecconf/20153305002

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 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.