Isotropic pressure-induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation

Rafique, Mohsin; Gillani, S.S.A.

doi:10.1080/08927022.2022.2123944

Cited by 4 publications

(1 citation statement)

References 48 publications

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“…understanding the electronic impact of perovskite materials requires studying the electronic band gap, TPDOS/EPDOS and TDOS density of states [28]. The electronic band gap is a valuable key in indicating complete knowledge about the possible energy type of utilized and inactive electrons and their movement from VB maxima to CB minima [29]. The basic purpose of band gap tuning is to understand the families of different materials whether they are metal, non-metal or semiconductor [30].…”

Section: Electrons Propertiesmentioning

confidence: 99%

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: Electrons Propertiesmentioning

confidence: 99%

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

View full text Add to dashboard Cite

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First Principle Computation of Pure and (Sc, P, Bi)-Doped AlSb for Optoelectronic and Photonic Applications

Nabi,

Anwar,

Wazir

et al. 2023

J Inorg Organomet Polym

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Exploring the impact of hydrostatic pressure on the essential physical properties of BaTiO3 perovskite: A first principles quantum investigation and prospects for optoelectronic and thermoelectric applications

Malik,

Mirza,

Azam

et al. 2024

Physica B: Condensed Matter

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Isotropic pressure-induced electronic band structure of BaTiO₃, SrTiO₃ and CaTiO₃ with its impact on structural and optical properties: ab-initio calculation

Cited by 4 publications

References 48 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

First Principle Computation of Pure and (Sc, P, Bi)-Doped AlSb for Optoelectronic and Photonic Applications

Exploring the impact of hydrostatic pressure on the essential physical properties of BaTiO3 perovskite: A first principles quantum investigation and prospects for optoelectronic and thermoelectric applications

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Isotropic pressure-induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation

Cited by 4 publications

References 48 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

First Principle Computation of Pure and (Sc, P, Bi)-Doped AlSb for Optoelectronic and Photonic Applications

Exploring the impact of hydrostatic pressure on the essential physical properties of BaTiO3 perovskite: A first principles quantum investigation and prospects for optoelectronic and thermoelectric applications

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Isotropic pressure-induced electronic band structure of BaTiO₃, SrTiO₃ and CaTiO₃ with its impact on structural and optical properties: ab-initio calculation

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