First principles study of the electronic structure and magnetic properties of YFeO3 oxide

The electronic structure and the magnetic properties of the multiferroic YFeO3 perovskite are investigated using two different first principles methods based on the Density Functional Theory with the so-called Hubbard correction. The results obtained with both the Projector Augmented Wave method implemented into the Vienna Ab inito Simulation Package and the Full-potential Linearized Augmented Plane Wave method implemented into FLEUR are compared to investigate the impact of the use of large Hubbard parameter UFe values allowing to get a reasonable bandgap. It is shown that both approaches lead to very similar results as long as the majority spin Fe d states remain hybridized with the O p states; this being the case up to UFe values around 4 eV. For larger UFe values, when the majority spin Fe d states are strongly localized and weakly hybridized with the O states, different crystal field splittings behaviors are obtained leading us to the conclusion that such large UFe values should be use with care. In addition, including the Spin-Orbit coupling contribution, the weakly canted antiferromagnetic structure is investigated and it is shown that the canting decreases when UFe is increased. Finally, the comparison with a method, taking the self-energy of the electrons (the GW approximation) into account, shows that even using small UFe values results in large distortion of the occupied part of the band structure for this particular system. (C) 2017 Elsevier B.V. All rights reserved.