Multiferroism and magnetic ordering in new NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) materials: A DFT study

Multiferroic materials have been investigated as emergent materials to application on new technologies, mainly BiFeO3 material, the most important multiferroic material actually. Others materials reported for multiferroic applications are NiTiO3 and NiPbO3. Therefore, we decide investigate a new series of materials from atoms with d0 and d10 orbitals to avoid magnetic coupling between [NiO6] and [BO6] clusters and to keep a high ferroelectric property. In this manuscript, a DFT/B3LYP investigation was employed to discuss new candidates to multiferroic materials based on NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) compounds in R3c structure. Our results describe as antiferromagnetic states as ferromagnetic states evidencing modifications very interesting on [NiO6] magnetic cluster from perturbation of t2g and eg degenerated energy levels controlled by chemical modifications in [BO6] clusters. The originality of our manuscript is the theoretical evidence that non-magnetic clusters can control the magnetic state of a material from perturbation on energy levels of the magnetic clusters. More amazing is these non-magnetic clusters are also responsible by a high spontaneous polarization naturally found in R3c structures. At end, the multiferroic effect in NiBO3 materials is clarified from coupling between magnetic and ferroelectric properties oriented along z and x directions, respectively.