First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of FexNi2-xMn1+yAl1-y Heusler Alloys
1 Chelyabinsk State University, Condensed Matter Physics Department, 454001 Chelyabinsk, Russia
2 National Research South Ural State University, Mathematical Physics Equations Department 454080 Chelyabinsk, Russia
3 National University of Science and Technology “MIS&S”, Moscow, 119049 Russia
a Corresponding author: email@example.com
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.
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