Electronic, bonding, linear and non-linear optical properties of novel Li2Ga2GeS6 compound

Khan, Wilayat; Murtaza, G.; Ouahrani, Tarik; Mahmood, Asif; Khenata, R.; Monir, Mohammed El Amine; Baltache, H.

doi:10.1016/j.jallcom.2016.02.213

Cited by 10 publications

(4 citation statements)

References 14 publications

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“…To establish the ideal value of the lattice parameters, we computed the total energies for a range of volumes that extend from −10% to +10% of the measure (or theoretical) lattice constants. 34,35 The investigated outcomes are presented graphically using equations provided in the ref. 36.…”

Section: Computational Details and Crystal Structurementioning

confidence: 99%

Probing the physical properties for prospective high energy applications of QMnF₃ (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

et al. 2023

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Section: Computational Details and Crystal Structurementioning

confidence: 99%

Probing the physical properties for prospective high energy applications of QMnF₃ (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

et al. 2023

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“…The ideal value of the lattice parameters is used to calculate the ground-state electronic structures of the present compound. We evaluated the total energies for the various volumes, which range from −10 to +10% of the experimental (theoretical) lattice parameters to determine the lattice parameters’ optimum value. , Plots of the calculated findings are made using equations given in ref .…”

Section: Computational Details and Crystal Structurementioning

confidence: 99%

“…We evaluated the total energies for the various volumes, which range from −10 to +10% of the experimental (theoretical) lattice parameters to determine the lattice parameters' optimum value. 26,27 Plots of the calculated findings are made using equations given in ref 28.…”

Section: Computational Details and Crystal Structurementioning

confidence: 99%

Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF₃ (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications

et al. 2023

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Coded within Wien2K, we carry out DFT-based calculations for investigations of the structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X = Co, Ir) fluoro-perovskites. The Birch–Murnaghan fit to the energy-vs-volume data and formation energy shows that these fluoro-perovskites are structurally stable. The phonon calculation confirms the thermodynamic stability, while the relation between elastic constants such as C 11 – C 12 > 0, C 11 > 0, C 11 + 2C 12 > 0, and B > 0 validates the mechanical stability of the compounds. BaIrF3 exhibits a strong ability to endure compressive and shear stresses. BaCoF3 shows a weaker capacity of withstanding changes in volume, attributed to a lower bulk modulus. Demonstrating a higher G-modulus of rigidity than the BaIrF3, BaCoF3 demonstrates stronger resistance to change the shape and both compounds are found to be anisotropic and brittle. The determined band structure profiles reveal that both BaCoF3 and BaIrF3 demonstrate a metallic nature. In addition, the metallic nature of BaCoF3 and BaIrF3 is reinforced by the density-of-states (DOS) study, where Co and F atoms contribute significantly to the total DOS in the valence band in the case of BaCoF3, while that of BaIrF3 is predominated by the Ba and F atoms. The computed values of ε1(0) for BaCoF3 and BaIrF3 are approximately 30 and 19, respectively, which are in line with Penn’s model. The researched materials are confirmed to be strong contenders for optoelectronics by the lack of absorption in the visible range. For their potential use in thermoelectric device applications, thermoelectric parameters such as temperature-dependent Seebeck coefficient, specific heat capacity, thermal conductivity, power factor, and figure of merit are also investigated, which show that these materials are thermally stable and promising for applications in thermoelectric devices.

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“…after the range of 5.5 eV, the refractive index values are lower than unity, and they exhibit milder behavior with a gentle slope, indicating a super-luminance phenomenon. the refractive index values are lower than unity mean that the phase velocity (v = c/n) of the electromagnetic spectrum is greater than light velocity in a vacuum, c [43,44].…”

Section: Optical Properties Of Thin Filmmentioning

confidence: 99%

Archives of Metallurgy and Materials

Rezazadeh,

Hantehzadeh,

Boochani

2021

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Surface effect on electronic, Magnetic and optical propertieS of ptcoBi Half-HeuSler: a dft Study the electronic, magnetic, and optical properties of PtcoBi half-Heusler compound [001] surfaces and its bulk state have been investigated in the framework of density functional theory using GGa approximation. the half-metallic behaviors of coBiterm, coPt-term and PtBi-term decrease with respect to its bulk state. the spin polarization at the Fermi level is 73.2% for the bulk state, and it is -64.4% and -64.1% for the coBi-term and PtBi-term, respectively while less polarization has been observed for the coPt-term. all terminations have given almost similar optical responses to light. Plasmon oscillations for the terminations occur in the range of 12.5 to 14.5 eV (21 to 22 eV) along xx (zz), and it occurs at 23 eV for the bulk state. the refractive index for the bulk and all three terminations is very high in the infrared and visible areas, meaning a very strong metallic trend in these compounds. the phenomenon of super-luminance occurs for the incident light with energy exceeding 5.5 eV for all three terminations, and it occurs in the range of 10 eV for the bulk mode. these terminations show transparent behavior after the energy of 10 eV.

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Electronic, bonding, linear and non-linear optical properties of novel Li2Ga2GeS6 compound

Cited by 10 publications

References 14 publications

Probing the physical properties for prospective high energy applications of QMnF₃ (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Probing the physical properties for prospective high energy applications of QMnF₃ (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF₃ (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications

Archives of Metallurgy and Materials

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Electronic, bonding, linear and non-linear optical properties of novel Li2Ga2GeS6 compound

Cited by 10 publications

References 14 publications

Probing the physical properties for prospective high energy applications of QMnF3 (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Probing the physical properties for prospective high energy applications of QMnF3 (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF3 (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications

Archives of Metallurgy and Materials

Contact Info

Product

Resources

About

Probing the physical properties for prospective high energy applications of QMnF₃ (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Probing the physical properties for prospective high energy applications of QMnF₃ (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF₃ (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications