Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe2O4: a first-principles study

First-principles computation was used to study the effect of pressure on the elastic properties, magnetic properties, optical properties, and electronic structure of the normal spinel magnesium ferrite (MgFe _2 O _4 ) at different pressures (0, 10, 20, 50, 70, and 100 GPa). The normal spinel MgFe _2...

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Bibliographic Details
Main Authors: Hamada H Kora, Mohamed Taha, Abdalla Abdelwahab, Ahmed A Farghali, S I El-dek
Format: Article
Language:English
Published: IOP Publishing 2020-01-01
Series:Materials Research Express
Subjects:
Online Access:https://doi.org/10.1088/2053-1591/abc049
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Summary:First-principles computation was used to study the effect of pressure on the elastic properties, magnetic properties, optical properties, and electronic structure of the normal spinel magnesium ferrite (MgFe _2 O _4 ) at different pressures (0, 10, 20, 50, 70, and 100 GPa). The normal spinel MgFe _2 O _4 has a direct bandgap of 1.62 eV which significantly decreased to 0.42 eV with increasing the pressure to 100 GPa. The values of the elastic constants were coherent with the mechanical stability norms for cubic crystals, which revealed that MgFe _2 O _4 was mechanically stable. The values of Pugh’s ratio indicate that MgFe _2 O _4 is ductile at all pressure values except at 100 Gpa MgFe _2 O _4 shows brittle behavior. The computed values of the Zener anisotropy factor at different pressures were not equal to 1.0, which indicates that MgFe _2 O _4 is elastically anisotropic. The optical properties (refractive index, reflectivity, dielectric function, optical conductivity, and loss function) for the normal spinel MgFe _2 O _4 , as well as its magnetic moment, were calculated and discussed at different pressures.
ISSN:2053-1591