Electronic structure and magnetic properties investigation of cubic Fe3O4

We present the results of ab initio calculations of cubic magnetite Fe3O4, investigated by using the full -potential linearized augmented plane wave (FP-LAPW) + local orbitals (lo) method within the limit of density functional theory (DFT). The computed density of states (DOS) shows the distribution of cations in the octahedral sites give rise to half-metallic behavior. The magnetocrystalline anisotropy energy (MAE) computed in this work with generalized gradient approximation (GGA) by both the total energy calculations and magnetic force theorem are equal to-2.923 x 10(4) J/m(3) and-2.021 x 10(4 )J/m(3) respec-tively comparable to the experimentally observed value of-2.0 x 10(4) J/m(3). (C) 2022 Elsevier Ltd. All rights reserved.