Electronic Structure, Elasticity, Magnetism of Mn2XIn (X = Fe, Co) Full Heusler Compounds under biaxial strain: First-Principles Calculations

Abstract The electronic structure, elasticity, and magnetic properties of the Mn 2 X In ( X = Fe, Co) full-Heusler compounds are comprehensively investigated via first-principles calculations. The calculated elastic constants indicate that both Mn 2 FeIn and Mn 2 CoIn possess ductility. At the optimal lattice constants, the magnetic moments are found to be 1.40 μ B /f.u. for Mn 2 FeIn and 1.69 μ B /f.u. for Mn 2 CoIn. Under the biaxial strain ranging from −2% to 5%, Mn 2 FeIn demonstrates a remarkable variation in the spin polarization, spanning from −2% to 74%, positioning it as a promising candidate for applications in spintronic devices. Analysis of the electronic structure reveals that the change in spin polarization under strain is due to the shift of the spin-down states at the Fermi surface. Additionally, under biaxial strain, the magnetic anisotropy of Mn 2 FeIn undergoes a transition of easy-axis direction. Utilizing second-order perturbation theory and electronic structure analysis, the variation in magnetic anisotropy with strain can be attributed to changes of d-orbital states near the Fermi surface.