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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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/abc049 |
| _version_ | 1797746860163596288 |
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| author | Hamada H Kora Mohamed Taha Abdalla Abdelwahab Ahmed A Farghali S I El-dek |
| author_facet | Hamada H Kora Mohamed Taha Abdalla Abdelwahab Ahmed A Farghali S I El-dek |
| author_sort | Hamada H Kora |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-12T15:43:49Z |
| format | Article |
| id | doaj.art-2119491d939d44a88e8a52e7e2a85529 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:43:49Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-2119491d939d44a88e8a52e7e2a855292023-08-09T15:51:17ZengIOP PublishingMaterials Research Express2053-15912020-01-0171010610110.1088/2053-1591/abc049Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe2O4: a first-principles studyHamada H Kora0Mohamed Taha1https://orcid.org/0000-0002-5367-2009Abdalla Abdelwahab2Ahmed A Farghali3S I El-dek4Materials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University , 62511 Beni-Suef, Egypt; Higher Institute of Engineering, Belbis, EgyptMaterials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University , 62511 Beni-Suef, EgyptMaterials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University , 62511 Beni-Suef, EgyptMaterials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University , 62511 Beni-Suef, EgyptMaterials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University , 62511 Beni-Suef, EgyptFirst-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.https://doi.org/10.1088/2053-1591/abc049MgFe2O4DFToptical propertieselastic constantmagnetic moment |
| spellingShingle | Hamada H Kora Mohamed Taha Abdalla Abdelwahab Ahmed A Farghali S I El-dek Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe2O4: a first-principles study Materials Research Express MgFe2O4 DFT optical properties elastic constant magnetic moment |
| title | Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe2O4: a first-principles study |
| title_full | Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe2O4: a first-principles study |
| title_fullStr | Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe2O4: a first-principles study |
| title_full_unstemmed | Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe2O4: a first-principles study |
| title_short | Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe2O4: a first-principles study |
| title_sort | effect of pressure on the geometric electronic structure elastic and optical properties of the normal spinel mgfe2o4 a first principles study |
| topic | MgFe2O4 DFT optical properties elastic constant magnetic moment |
| url | https://doi.org/10.1088/2053-1591/abc049 |
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