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

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:394

Article

Ribeiro, R. A. P.¹  Camilo, A., Jr.²  de Lazaro, S. R.¹ 

[1] Univ Estadual Ponta Grossa, Dept Chem, BR-84030900 Ponta Grosso, PR, Brazil

[2] Univ Estadual Ponta Grossa, Dept Phys, BR-84030900 Ponta Grosso, PR, Brazil

关键词: DFT;    Ilmenite;    Spintronic;    Half-metallicity;    Semiconductor;   

DOI  :  10.1016/j.jmmm.2015.05.096

来源: Elsevier

【 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 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

【 授权许可】

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