First-principles calculations to investigate band gap of cubic BaThO3 with systematic isotropic external static pressure and its impact on structural, elastic, mechanical, anisotropic, electronic and optical properties

Awais, Muhammad; Zeba, I.; Gillani, S.S.A.; Shakil, M.; Rizwan, Muhammad

doi:10.1016/j.jpcs.2022.110878

Cited by 30 publications

(5 citation statements)

References 64 publications

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“…Under the effect of pressure and its impact to see the variation clearly, we have displayed its low-range energy spectrum. We noted that with enhanced pressure values, the dielectric function is decreased but its maximum peaks of ε 1 (ω) are increasing in trend and transfer towards the higher energies range [43,44]. When the applied pressure enhances the first root and the second root are increased up to 40GPa and 60GPa receptively and then the trend decreased.…”

Section: Optical Propertiesmentioning

confidence: 80%

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO3 (X = Al, In, Ga) for Optoelectronic Applications

Moin,

Anwar,

Babar

et al. 2024

WJAP

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A first principle study intense on the density functional theory with Heydscuseria-Ernzerhof screened hybrid functional hybrid function (HSEO6) is used to assess the structural, Electronic, elastic, mechanical and optical responses of LaXO3 (X = Al, In, Ga) perovskite materials. The compressive investigation under the external static isotropic pressure (P= 0 to 80GaP), phase stability, band structure and their important impact on the optical response of LaAlO3, LaInO3 and LaGaO3. Electronic band structure shows that LaXO3 (X = Al, In Ga) semiconductor with indirect band gap and an optically inactive response up to 20GPa, while the band gap becomes direct at 80GaP. There are gamma points (G-X-Q) at 80GPa and the band gap changes from indirect to direct nature. Under main desperation physical parameters of perovskite materials are well explained the response of TDOS, PDOS and EPDOS contour plots have been well understood for the full description of the band gap. It is further observed that the external pressure enhanced upto 40GPa both materials are significantly more mechanically stable compared to pristine LaXO3 (X = Al, In, Ga) at 0GPa. The optical properties of LaAlO3, LaGaO3 and LaInO3, dielectric coefficient (ε1, iε2) have been employed along with the optical responses like absorption, energy loss function, reflectivity and reflective index are obtained in the energy scale from 0 to 60 eV. It was observed that static dielectric constant decreases with the decrease in optical band gap. The optical tunings under the effect of pressure which are good candidates in practical optoelectronic applications are extensively used and interpreted by the calculation of the dielectric function.

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Section: Optical Propertiesmentioning

confidence: 80%

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO3 (X = Al, In, Ga) for Optoelectronic Applications

Moin,

Anwar,

Babar

et al. 2024

WJAP

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“…These crucial specifics allow us to interpret and comprehend the nature of chemical interactions in solids. [ 55,56 ] For a cubic monocrystal, C 11 , C 12 , and C 44 are three independent elastic constants. The elastic constant C 11 represents the crystal's resistance to unidirectional compression applied in the main directions or to the constraint (compression or traction) applied to the plans (100) in the main directions.…”

Section: Resultsmentioning

confidence: 99%

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

Belkharroubi,

Belkilali,

Khelfaoui

et al. 2023

Cryst. Res. Technol.

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A comprehensive investigation is conducted on the electronic structure and magnetic properties of half‐Heusler NaScGe, which is doped with a rare earth element Nd with different concentrations. The Heusler Na1‐xNdxScGe (where x = 0, 0.25, 0.75, and 1) compounds are thoroughly investigated. The examination encompassed structural, elastic, magnetic, and electronic characteristics using the full potential linearized augmented plane wave (FP‐LAPW) method. Generalized gradient approximation (GGA) is used to calculate the structural parameters and electronic characteristics. The equilibrium lattice constant and band gap of half‐Heusler NaScGe are found to be in good accord with other data. The density of states (DOS) investigation has revealed a semiconductor behavior of half‐Heusler NaScGe and half‐metallic ferromagnetic properties of quaternary‐Heusler Na0.75Nd0.25ScGe, characterized by a moderate band gap in minority spin channel. In addition, the DOS analysis has shown that both ternary half‐Heusler NdScGe and QH Na0.25Nd0.75ScGe compounds have exhibited metallic ferromagnetic activity. The work has introduced a novel approach for producing half metals from the semiconductor half‐Heusler NaScGe. Quaternary‐Heusler Na0.75Nd0.25ScGe is identified as a promising material for applications spintronic.

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“…Elastic anisotropy of compounds is also calculated by the anisotropic factor (A). If the computed value is larger or less than unity, the compound will be anisotropic, and when A is unity, it will be isotropic [48]. The following mathematical expression is used to calculate anisotropy; For this compound (CsPbBr 3 ), the results of anisotropic factor A are found to be less than 1, representing anisotropic elastic behaviour for 0 to 15 GPa, as shown in figure 10(f).…”

Section:  Elastic and Mechanical Propertiesmentioning

confidence: 99%

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress

Zaidi¹,

Khan²,

Gillani³

et al. 2022

Mater. Res. Express

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The computational Generalized Gradient Approximations (GGA) are applied on cubic Cesium Lead Bromide (CsPbBr3) with different stress values of 0, 5, 10, and 15 GPa for a supercell with PBE exchange relationship parameters to study the structural, mechanical, and optoelectronic characteristics. This study aims to determine how pressure affects structural and electronic properties, how optical behaviour changes in reaction to electronic change, and how mechanical properties change as a result. The structure remains cubic, and there is no phase shift, but a reduction in the lattice parameters is seen. The reduction in band gap (1.900 eV) is found from 0-15 GPa and zero at 17 GPa. The partial densities of states (PDOS) of bulk CsPbBr3, Cs, Pb, and Br are also calculated. The partial density states PDOS of bulk CsPbBr3 show that in the valence band range, the sharpest observed peak is for d-states, while in the conduction region, the sharpest peak is for p-states and then for s-states. The significant variation in values of absorption, conductivity (imaginary and real), dielectric function (imaginary and real), loss function, reflectivity, and refractive index (imaginary and real) are found by applying stresses of 0, 5, 10, 15 GPa. Using the energy deformation relationship, the elastic constants are computed. From these constants, various mechanical characteristics such as the bulk modulus, shear modulus, Young modulus, and Poisson ratio are derived and discussed. Additionally, it is a good component in optoelectronic devices due to its high refractive index, absorption, reflectivity, and conductivity.

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First-principles calculations to investigate band gap of cubic BaThO3 with systematic isotropic external static pressure and its impact on structural, elastic, mechanical, anisotropic, electronic and optical properties

Cited by 30 publications

References 64 publications

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO<sub>3</sub> (X = Al, In, Ga) for Optoelectronic Applications

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO<sub>3</sub> (X = Al, In, Ga) for Optoelectronic Applications

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress

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First-principles calculations to investigate band gap of cubic BaThO3 with systematic isotropic external static pressure and its impact on structural, elastic, mechanical, anisotropic, electronic and optical properties

Cited by 30 publications

References 64 publications

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO&lt;sub&gt;3&lt;/sub&gt; (X = Al, In, Ga) for Optoelectronic Applications

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO&lt;sub&gt;3&lt;/sub&gt; (X = Al, In, Ga) for Optoelectronic Applications

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr3 under the effect of stress

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Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO<sub>3</sub> (X = Al, In, Ga) for Optoelectronic Applications

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO<sub>3</sub> (X = Al, In, Ga) for Optoelectronic Applications

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress