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

•We study electronic structure and magnetism of new FeBO3 (B=Ti, Hf, Zr, Si, Ge, Sn) ilmenite materials.•We found that magnetic ordering of Fe-based ilmenite materials can be controlled by size of B-site cation.•Fe(Ti, Zr, Si, Ge)O3 are convectional semiconductors.•FeHfO3 and FeSnO3 exhibit intrinsic half-metallic behavior with potential application for spintronic devices.

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, Hf, 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)O3 are antiferromagnetic materials, while Fe(Zr, Hf, Sn)O3 are ferromagnetic. We also argue that antiferromagnetic materials and FeZrO3 are convectional semiconductors, whereas FeHfO3 and FeSnO3 exhibit intrinsic half-metallic behavior, making them promising candidates for spintronic devices.

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