Strain-Induced Electronic Structure and Magnetocrystalline Anisotropy Energy in MnFe2O4 From First-Principles Calculations

The normal spinel MnFe₂O₄ is investigated employing density functional theory calculations using the generalized gradient approximation approach. Here, we address the effect of volume strain on the electronic and magnetic properties of MnFe₂O₄. We give special emphasis on the strain-induced effect in the magnetocrystalline anisotropy energy (MAE). We observe that compressive strain reduces the magnitude of MAE and leading toward uniaxial symmetry, whereas extensive strain favors planar anisotropy. The site-decomposed orbital anisotropy indicates that B-site atoms largely contribute to the MAE than the A-site atoms. Combined with its half-metallicity and tunable MAE, our results imply a wide range of scientific and technological applications.