Electronic structure and magnetism of new ilmenite compounds for spintronic devices: FeBO_3 (B = Ti, Hf, Zr, Si, Ge, Sn)

摘要

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 FeBO_3 (B=Ti, Hf, Zr, Si, Ge, Sn) materials. In particular, the magnetic exchange interaction between Fe~(2+) 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, Hf, Sn)O_3 are ferromagnetic. We also argue that antiferromagnetic materials and FeZrO_3 are convectional semiconductors, whereas FeHfD_3 and FeSnO_3 exhibit intrinsic half-metallic behavior, making them promising candidates for spintronic devices.