Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg2O4

Reffas, M.; Bouhemadou, A.; Khenata, R.; Ouahrani, Tarik; Bin‐Omran, S.

doi:10.1016/j.physb.2010.06.058

Cited by 24 publications

(16 citation statements)

References 30 publications

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“…[8] For material scientists, spinel compounds are of keen interest owing to their unique electrical, magnetic, optical properties and their technological usage in superconductors, magnetic cores, and high frequency instruments. [9] In comparison to other spinels, SnMg 2 O 4 is less studied. [10] SnMg 2 O 4 was previously studied for the purpose of reaching better understanding about its structural, mechanical, [11] electronic, optical and phonon spectra.…”

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confidence: 99%

Electronic Band Structure and Optical Response of Spinel SnX₂O₄(X = Mg, Zn) through Modified Becke—Johnson Potential

Manzar

Murtaza

Khenata

et al. 2013

Chinese Phys. Lett.

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The modified Becke-Johnson exchange potential approximation is applied to predict the band structure, optical parameters and electron density of SnMg2O4 and SnZn2O4. The local density approximation, generalized gradient approximation (GGA), EV-GGA significantly underestimate the direct band gap values compared to modified Becke-Johnson approximation. The band gap dependent optical parameters such as dielectric constant, index of refraction, reflectivity, and optical conductivity are calculated and analyzed. A prominent feature of cation replacement is observed and analyzed for these studied compounds. The replacement of the cation Mg by Zn leads to a significant reduction in the value of band gap and consequently affects its dependant optical parameters. This variation is of crucial importance for device fabrication in different regions of the spectrum.

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confidence: 99%

Electronic Band Structure and Optical Response of Spinel SnX₂O₄(X = Mg, Zn) through Modified Becke—Johnson Potential

Manzar

Murtaza

Khenata

et al. 2013

Chinese Phys. Lett.

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“…where 𝑣 𝑙 and 𝑣 𝑡 are longitudinal and transverse sound velocity, which can be obtained from the bulk modulus (𝐵) and shear modulus (𝐺), by the use of the Navier's equation [28,29]:…”

Section: Calculation Methodsmentioning

confidence: 99%

Investigations on Cmc21-Si2P2X structures and physical properties by first-principles calculations

Yang¹,

Gao²,

Wu³

et al. 2021

Condens. Matter Phys.

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The new structures, Cmc21-Si2P2X (X=S, Se, Te, and Po), are predicted, and their mechanical, electronic and optical properties are investigated with the density functional theory, by first principles calculations. The elastic constants of the four compounds are calculated by the stress-strain method. The calculations of the elastic stability criteria and phonon dispersion spectra imply that they are mechanically and dynamically stable at zero pressure. The mechanical parameters, such as shear moduli G, bulk moduli B, Young's moduli E and Poisson's ratios v are evaluated by the Voigt-Reuss-Hill approach. The Cmc21-Si2P2X has the largest hardness due to the largest Young's modulus in the four compounds, and it is a covalent crystal. The anisotropies of their mechanical properties are also analyzed. The band structures and densities of states, which are calculated by using HSE06, show that Cmc21-Si2P2X compounds are indirect bandgap semiconductors, and the values of the band gaps decrease with increasing atomic number from S, Se, Te, to Po. In addition, the longitudinal sound velocity and transverse sound velocity for Cmc21-Si2P2X have been investigated. The dielectric constant, electron energy loss, refractive index, reflectivity, absorption and conductivity are analyzed to gain the optical properties of Si2P2X.

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“…And, a set of empirical relationships between Vickers hardness ‫ܪ(‬ ) and elastic modulus have put out. To view the values of ‫ܪ‬ of the Cu-Ti ICs, we use the following relation [46,47]:…”

Section: Anisotropy and Vickers Hardnessmentioning

confidence: 99%

First-principles calculations of the structural, elastic and thermodynamic properties of tetragonal copper-titanium intermetallic compounds

Liu

et al. 2016

Journal of Alloys and Compounds

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Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg2O4

Cited by 24 publications

References 30 publications

Electronic Band Structure and Optical Response of Spinel SnX₂O₄(X = Mg, Zn) through Modified Becke—Johnson Potential

Electronic Band Structure and Optical Response of Spinel SnX₂O₄(X = Mg, Zn) through Modified Becke—Johnson Potential

Investigations on Cmc21-Si2P2X structures and physical properties by first-principles calculations

First-principles calculations of the structural, elastic and thermodynamic properties of tetragonal copper-titanium intermetallic compounds

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Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg2O4

Cited by 24 publications

References 30 publications

Electronic Band Structure and Optical Response of Spinel SnX2O4(X = Mg, Zn) through Modified Becke—Johnson Potential

Electronic Band Structure and Optical Response of Spinel SnX2O4(X = Mg, Zn) through Modified Becke—Johnson Potential

Investigations on Cmc21-Si2P2X structures and physical properties by first-principles calculations

First-principles calculations of the structural, elastic and thermodynamic properties of tetragonal copper-titanium intermetallic compounds

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Product

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About

Electronic Band Structure and Optical Response of Spinel SnX₂O₄(X = Mg, Zn) through Modified Becke—Johnson Potential

Electronic Band Structure and Optical Response of Spinel SnX₂O₄(X = Mg, Zn) through Modified Becke—Johnson Potential