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

2015; Elsevier BV; Volume: 394; Linguagem: Inglês

10.1016/j.jmmm.2015.05.096

1873-4766

Renan Augusto Pontes Ribeiro, Alexandre Camilo, Sérgio Ricardo de Lázaro,

Heusler alloys: electronic and magnetic properties

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.