Structural, mechanical, thermodynamic, electronic, magnetic and optical properties of ZnFe2O4 ferrite: A DFT study

Noreen, Shahzadi; Hussain, Abid; Tahir, Muhammad Bilal; Ziya, A.B.; Rehman, Jalil Ur; Usman, Muhammad; Khan, Sajjad Ahmad; Akhtar, Shamim

doi:10.1016/j.optmat.2022.112930

Cited by 22 publications

(4 citation statements)

References 43 publications

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“…The refractive index MFe 2 O 4 (M = Ni, Fe, Co) ferrites specify the rate of light dispersion and transparency. The static refractive index values were found in the ultraviolet and visible regions, which revealed crucial zoon for the solar cells, photocatalytic, and optoelectronic devices [66, 67].…”

Section: Resultsmentioning

confidence: 99%

Structural, electronic, magnetic, and optical properties of MFe₂O₄ (M = Ni, Fe, Co) spinel ferrites: A density functional theory study

Munawar

Hussain

Gouadria

et al. 2023

Int J of Quantum Chemistry

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The structural, electronic, magnetic, and optical properties of MFe 2 O 4 (M = Ni, Fe, Co) ferrites were investigated by employing Cambridge Serial Total Energy Package code using density functional theory. LDA+U was used to investigate the structural, electronic, magnetic, and optical properties of MFe 2 O 4 (M = Ni, Fe, Co) ferrites at different pressures 0, 5, 10, 15, and 20 GPa. The simulated X-ray diffraction (XRD) pattern of MFe 2 O 4 (M = Ni, Fe, Co) ferrites was investigated and the computed lat-

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Section: Resultsmentioning

confidence: 99%

Structural, electronic, magnetic, and optical properties of MFe₂O₄ (M = Ni, Fe, Co) spinel ferrites: A density functional theory study

Munawar

Hussain

Gouadria

et al. 2023

Int J of Quantum Chemistry

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“…The reflectivity of the compound exhibited distinct characteristics when subjected to varying energy levels and pressure in the visible region significant drop in reflectivity reached its minimum of approximately 3eV this decrease Suggests Znfe2O4 absorbs a significant portion of incident light within this range .in the energy range of 10-30 eV the reflectivity displayed higher Intensity peaks across all applied pressures which means more reflective at these higher energies. the reflectivity decline in the ultraviolet region within the energy range of 31-42 eV the variation in reflectivity thus suggests that the high sensitivity towards applied pressure [43].…”

Section: Znfe2o4mentioning

confidence: 91%

Optoelectronic behavior of some spinel oxides for sustainable engineering

Karthika,

Srivastava

2023

E3S Web Conf.

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Spinel oxides have a pivotal role in material science due to their structural, electrical, magnetic and optical properties, rendering them essential for wide range of applications. Spinel oxides, characterized by their spinel crystal structure, belong to a group of inorganic compounds with a general chemical formula of AB2O4, where A and B represent distinct metal ions. These compounds are frequently encountered in minerals, rocks, and soils, and their versatility makes them invaluable in numerous domains, including catalysis, energy storage, electronics, and ceramics. This paper briefly reports existing fascinating structural, opto-electronic properties of some spinel oxides, to understand electronic band structure, density of states and optical properties such as dielectric function, refractive index, absorption, reflectivity and optical conductivity for their applications in engineering devices. Basically, spinel compounds have physical properties such as high reflectivity, high melting point, high strength and chemical resistivity at elevated temperatures as well as low electrical loss. Therefore, we have made an attempt to showcase considered properties of these materials at one place.

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“…Vacuum space with a height of 10 Å (buffering space for volume expansion of Si atoms during charging and discharging processes) was added between the graphene layer and Si atoms. Before the diffusion process, all structures were optimized using the conjugate gradient method [45][46][47][48][49][50], until the residual force was less than 0.01 eV/Å, the energy change convergence of each atom was less than 10 À5 eV, and the maximum atomic displacement tolerance was less than 1.0 Â 10 À4 nm. At 1200 K, the diffusion process of Li was simulated by ab initio molecular dynamics (AIMD) using the Canonical ensemble (NPT) within the DFT framework.…”

Section: Methodsmentioning

confidence: 99%

The interface effect on the lithiation of silicon/graphene composites: The first principles study

Wang,

Yang,

Leng

et al. 2024

Int J of Quantum Chemistry

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To reveal the interaction mechanism between lithium (Li) and silicon/graphene (Si/Gra) interface at the atomic scale, it was calculated that the energy band structure, density of states, charge transfer, radial distribution function and Li diffusion coefficient based on the first principles. The results indicated that the volume expansion of Si was effectively limited by the Si/Gra interface during Li insertion. There appeared the interface effect of Si/Gra on the combination of Li and Si atoms, according to the longer Li‐C (2.9 Å) and the larger electron cloud near the Li atom at the Si/Gra interface. The better diffusion channel for Li atoms was constructed at the Si/Gra interface, due to the lower diffusion energy barrier (0.42–0.44 eV) and higher diffusion coefficient (DLi = 0.784 × 10−4 cm2/s) for Li+ diffusion.

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Structural, mechanical, thermodynamic, electronic, magnetic and optical properties of ZnFe2O4 ferrite: A DFT study

Cited by 22 publications

References 43 publications

Structural, electronic, magnetic, and optical properties of MFe₂O₄ (M = Ni, Fe, Co) spinel ferrites: A density functional theory study

Structural, electronic, magnetic, and optical properties of MFe₂O₄ (M = Ni, Fe, Co) spinel ferrites: A density functional theory study

Optoelectronic behavior of some spinel oxides for sustainable engineering

The interface effect on the lithiation of silicon/graphene composites: The first principles study

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Structural, mechanical, thermodynamic, electronic, magnetic and optical properties of ZnFe2O4 ferrite: A DFT study

Cited by 22 publications

References 43 publications

Structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) spinel ferrites: A density functional theory study

Structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) spinel ferrites: A density functional theory study

Optoelectronic behavior of some spinel oxides for sustainable engineering

The interface effect on the lithiation of silicon/graphene composites: The first principles study

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Product

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Structural, electronic, magnetic, and optical properties of MFe₂O₄ (M = Ni, Fe, Co) spinel ferrites: A density functional theory study

Structural, electronic, magnetic, and optical properties of MFe₂O₄ (M = Ni, Fe, Co) spinel ferrites: A density functional theory study