First-Principles Study of the Geometric and Electronic Structures and Optical Properties of Vacancy Magnesium Ferrite
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INTRODUCTION
POLYCRYSTALLINE ferrites are determined to be the ideal auxiliary materials for extremely high recurrence circuits, due to their attractive electrical properties. They are more stable than other contending materials as they can satisfy a scope of utilizations in radio recurrence circuits, working gadgets, transformer centers, brilliant channels, stifle curls, information stockpiling gadgets, clamor channels, recording heads, reception apparatuses, read/compose for rapid advanced tape, and loop centers.[1] Numerous physical properties of ferrites depend on the microstructure, porosity, grain size, and the cation distribution of these materials.[2,3] In recent years, MgFe2O4 has been identified as a spinel n-type semiconducting ferrite, which has been
HAMADA H. KORA is with the Materials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University, Beni-Suef, Egypt and also with the Higher Institute of Engineering, Belbis, Egypt. MOHAMED TAHA, AHMED A. FARGHALI, and S.I. EL-DEK are with the Materials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), BeniSuef University. Contact e-mail: [email protected] Manuscript submitted January 28, 2020.
METALLURGICAL AND MATERIALS TRANSACTIONS A
extensively studied for various applications such as in photoelectrochemical water splitting,[4] hydrogen production,[5] sensors,[6] drug delivery,[7] magnetic hyperthermia,[8] batteries,[9] supercapacitors,[10] removal of contaminants,[11] and biodiesel.[12] Spinels are characterized using the following general formula: AB2O4, crystal structure: cubic, and space group: Fd 3m. Each unit cell consists of 8 formula units, 32 O anions in close packing cubic configuration, and 24 cations. Spinels can be classified as either normal or inverse, i.e., according to the occupation of metal ions on the tetrahedral and the octahedral sites. In the normal spinel, A cations occupy the tetrahedral sites and B cations occupy the octahedral sites, while in the inverse spinel, A cations occupy the octahedral sites and B cations are distributed equally on both the tetrahedral and octahedral sites.[13] Most experimental and theoretical studies on spinel MgFe2O4 have focused on the perfect crystal. Vacancy defects have been found to have a significant effect on the electronic and geometric structures of crystalline materials, thereby resulting in the changes in their physical properties. Yao et al.[13] have studied the effect of vacancies on the geometric and electronic structure of ZnFe2O4. They reported that the vacancy defects have converted the properties of normal spinel ZnFe2O4 from semiconducting to metallic. MgFe2O4 ferrites can be used as a rapid gas sensor toward alcohol vapor
particles.[14,15] Liu et al.[16] have prepared magnesium ferrite nanoparticles and explored their gas-detecting properties toward H2S, CH4, ethanol, and LPG vapors. Ponpandian and Narayanasamy[17] showed that oxygen vacancies that are fabricated via
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