Magnetic, electronic, ferroelectric, structural and topological analysis of AlFeO3, FeAlO3, FeVO3, BiFeO3 and PbFeO3 materials: Theoretical evidences of magnetoelectric coupling

Multiferroic materials, such as the BiFeO3, have been investigated as emergent material to technological purposes. Other multiferroic materials reported in literature are PbNiO3, NiTiO3 and FeTiO3. In this work, we decide to investigate a new series of multiferroic materials composed by Fe3+ in A and B sites of R3c structures, resulting in AlFeO3, FeAlO3, FeVO3, BiFeO3 and PbFeO3. Therefore, a DFT/B3LYP investigation was employed to evaluate the structural, electronic, topological analysis, ferroelectric and magnetic properties, as well as the magnetoelectric coupling. Our results indicates that the multiferroism were theoretically evidenced in these materials since a magnetic resultant is oriented along [1 1 1] direction of unit cell (as ferromagnetic as antiferromagnetic materials) while the ferroelectricity is oriented along z [0 0 1] direction. In all materials, it was observed a D-3d distortion on clusters and its characteristic energy levels pattern for t(2g) and e(g). In particular, the electronic structure of PbFeO3 material indicates that Pb atoms presents a spin contamination caused by unpaired electrons from Fe in the structure and also suggesting a half-metallic ferromagnetism pointing it as important alternatives to spintronic devices development. The results for energetic stability suggest that all materials are stable under high pressures and room conditions.