DFT simulations to clarify the molecular origin of magnetoelectric coupling in R3c materials based on Fe

Multiferroic materials are characterized by the existence of ferroic properties coupled in a single crystalline phase and represent great promise for the development of spintronics devices. Another material reported with similar potential is FeTiO3. Therefore, we perform an ab initio investigation u...

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Bibliographic Details
Published in:New journal of chemistry 2019, Vol.43 (26), p.10610-10617
Main Authors: Luis Henrique da Silveira Lacerda, de Lazaro, Sergio R
Format: Article
Language:English
Subjects:
Computer simulation
Corundum
Coupling (molecular)
Energy levels
Ferroelectric materials
Ferroelectricity
Germanium
Investigations
Iron
Magnetic properties
Multiferroic materials
Perturbation
Spintronics
Tin
Titanium
Unit cell
Zirconium
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Summary:Multiferroic materials are characterized by the existence of ferroic properties coupled in a single crystalline phase and represent great promise for the development of spintronics devices. Another material reported with similar potential is FeTiO3. Therefore, we perform an ab initio investigation using the DFT/B3LYP calculation level to investigate FeBO3 (B = Ti, Ge, Zr, Sn and Hf) materials in the corundum ordered structure. The obtained results indicate that the investigated materials present a D3d symmetry distortion of octahedral clusters, proved by modification of the t2g and eg energy levels of Fe atoms, as well as a half-metallic behavior observed in some of the investigated materials. In terms of multiferroism, the magnetoelectric coupling was investigated and, for the first time, theoretically evidenced for FeBO3 materials, except for FeTiO3. Anisotropies for ferroelectric and magnetic properties were noted along the unit cell and observed in tangent planes; hence, a perturbation in one of these properties automatically results in a response from another.
ISSN:1144-0546
1369-9261
DOI:10.1039/c9nj02761k