GGA+U-DFT+U modeling structural, electronic and magnetic properties investigation on the ferromagnetic and anti-ferromagnetic BaFeO_3 characteristics: Insights from First-principle calculation

摘要

Based on first-principles calculation the change of magnetic configurations and electronic structure of perovskite oxide BaFeO_3 is investigated by introducing a new potential energy function which has been determined via the density functional theory basis with U-Hubbard Hamiltonian (DFT+U). The exchange and correlation potential is employed using GGA+U approach by combining available experimental measurements and the data from the current theoretical calculations. The implementation of the U-Hubbard term in this calculation allows more comprehension on the BaFeO_3 behavior and has ameliorated the obtained results. The spin effect is given for the considerable oxide by investing the cubic phase. Possible different magnetic configurations (ferromagnetic FM and anti-ferromagnetic AFM) for the BaFeO_3 oxide. The implementation of the new approach GGA+U shows the Coulomb interaction inside the d-states exactly which can play an important role in the orbital systems of both elements the ferrite (Fe) and barium (Ba). By the band structure and the densities of states analysis. BaFeO_3 is a strong candidate for spintronic applications.