First Principles Investigation of Magnetic Properties of Fe-Ni-Mn-Al Heusler Alloys

Abstract

The composition dependences of crystal lattice parameters, magnetic moments and magnetic exchange parameters in FexNi2−xMn1+y Al1−y (0.0 ≤ x ≤ 2.0; 0.0 ≤ y ≤ 0.6) Heusler alloys are investigated with the help of first principles calculations. Our simulations have shown that crystal lattice parameter is decreased with Fe content (x) increasing. Our calculations show that increase of Fe content (x) leads increasing of magnetic exchange interactions between Mn atoms at regular positions and Mn atoms at Al positions and change of interaction sign from antiferromagnetic type to ferromagnetic one for Fe content x ≥ 1.4. Competitive behavior between ferromagnetic and antiferromagnetic interactions shows that these alloys have a complex magnetic structure. Calculated data for crystal lattice parameter, magnetic moment and magnetic exchange parameters for pure compounds (x = 0.0 and x = 2.0) are in an agreement with theoretical and experimental data.