Electronic structure and magnetism of new ilmenite compounds for spintronic devices: FeBO3 (B = Ti, Hf, Zr, Si, Ge, Sn)

First principles calculations were performed in the framework of Density Functional Theory (DFT) within hybrid functional (B3LYP) to study the electronic structure and magnetic properties of new ilmenite FeBO3 (B =Ti, HI, Zr, Si, Ge, Sn) materials. In particular, the magnetic exchange interaction between Fe2+ layers is dependent on the interlayer distance and it can be controlled by ionic radius of B-site cation. Thus, Fe(Ti, Si, Ge)O-3 are antiferromagnetic materials, while Fe(Zr, HI, Sn)O-3 are ferromagnetic. We also argue that antiferromagnetic materials and FeZrO3 are convectional semiconductors, whereas FeHtO(3) and FeSnO3 exhibit intrinsic half-metallic behavior, making them promising candidates for spintronic devices. (C) 2015 Elsevier B.V. All rights reserved