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

Highlights • Investigated materials are ferro- or weak-ferromagnetic materials. • Investigated materials present high ferroelectric properties. • Magnetoelectric coupling was theoretically evidenced. • The influence of structural distortion on magnetic ground state was evidenced. • The degeneration profile for 3d Ni orbitals is different for ferromagnetic and antiferromagnetic materials. Abstract Multiferroic materials have been investigated as emergent materials to application on new technologies, mainly BiFeO 3 material, the most important multiferroic material actually. Others materials reported for multiferroic applications are NiTiO 3 and NiPbO 3. Therefore, we decide investigate a new series of materials from atoms with d0 and d10 orbitals to avoid magnetic coupling between [NiO 6 ] and [BO 6 ] 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 NiBO 3 (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 [NiO 6 ] magnetic cluster from perturbation of t 2g and e g degenerated energy levels controlled by chemical modifications in [BO 6 ] 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 NiBO 3 materials is clarified from coupling between magnetic and ferroelectric properties oriented along z and x directions, respectively. [ABSTRACT FROM AUTHOR]