Investigation of structural and optoelectronic properties of BaThO3

Murtaza, G.; Ahmad, Iftikhar; Amin, B.; Afaq, A.; Maqbool, Muhammad; Maqssod, J.; Khan, Imad; Zahid, Muhammad Anowar

doi:10.1016/j.optmat.2010.10.052

Cited by 130 publications

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References 30 publications

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“…They reveal much more important properties from theoretical and experimental point of view, such as ferroelectricity, superconductivity, optical and magnetic properties [1,2].…”

Section: Introductionmentioning

confidence: 99%

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

et al. 2017

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The electronic structure, elastic, thermal and optical properties of the cubic strontium thorate SrThO3 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory with generalized gradient approximations GGA and local density approximation LDA. The modified Becke-Johnson potential (mBJ) is applied in electronic structure for calculating the energy gap. The obtained results are the Young modulus, shear modulus, the Poisson ratio, isotropic shear modulus, longitudinal, transverse and average sound velocities, the Zener anisotropy factor, the Kleinman parameter and the Debye temperature of the systems. All results are discussed and compared with the available experimental data.

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“…They reveal much more important properties from theoretical and experimental point of view, such as ferroelectricity, superconductivity, optical and magnetic properties [1,2].…”

Section: Introductionmentioning

confidence: 99%

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

et al. 2017

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“…The study of optical properties is aimed at determining the dielectric function, refractive index, absorption coefficient, and energy loss spectroscopy of the CsSrF 3 material. Similar studies of the optoelectronic properties of some materials have been reported in the literature [14][15][16]. The present study is organized as follows: in Section 2, we briefly describe the computational details used in this work.…”

Section: Introductionmentioning

confidence: 74%

First-principles study of electronic and optical properties of cubic perovskite CsSrF3

et al. 2012

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We present first principles calculations of the electronic, structural and optical properties of the cubic perovskite CsSrF 3 by using the full potential linearized augmented plane wave (FP-LAPW) plus local orbitals method with generalized gradient approximation (GGA) in the frame work of density functional theory. The calculated lattice constant is in a good agreement with the experimental result. The electronic band structure shows that the fundamental band gap is wide and direct at Γ point. The contribution of the different bands was analyzed from the total and partial density of states curves. The charge density plots show strong ionic bonding in Cs-F, ionic and weak covalent bonding between Sr and F. The calculated optical spectra viz., the dielectric function, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of 0-30 eV.

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“…For k-space integration and full convergence in the irreducible Brillouin zone (IBZ), 35 k-points are used. Structural optimizations have been performed by a process of volume optimizations [43], see Fig. 2, which provides structural parameters such as lattice constant a 0 , bulk modulus B and its pressure derivative B , ground state volume V and energy E of unit cell (see Table I).…”

Section: Structural Propertiesmentioning

confidence: 99%

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

et al. 2018

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In this article, density functional theory has been used to investigate the structural and optoelectronic properties of PbZrO3 (PZO) under pressure from 0 to 350 GPa. In order to achieve ground state structural stability, generalized gradient approximations has been utilized. By studying electronic properties, indirect band-gap nature of PZO appears to change at 15 GPa to direct band-gap. Optical analysis include under pressure responses of real and imaginary parts of dielectric function, optical conductivity, optical absorption coefficient, energy loss function, refractive index, reflectivity and extinction coefficient. Most of the results have been found to be consistent with literature. Study reveals that static dielectric constant and band-gap are in accordance with the Penn model which validates our computed results. Moreover, static dielectric constant and static refractive index directly increases with pressure. Material preserves its positive value of refractive index at all pressures and therefore, it is not a negative index metamaterial. Plasma frequency increases directly with pressure that destabilize the under study material. Our results could be very useful for developing novel optoelectronic devices based on PZO suitable to work under extreme conditions.

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Investigation of structural and optoelectronic properties of BaThO3

Cited by 130 publications

References 30 publications

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

First-principles study of electronic and optical properties of cubic perovskite CsSrF3

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

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Investigation of structural and optoelectronic properties of BaThO3

Cited by 130 publications

References 30 publications

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO3

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO3

First-principles study of electronic and optical properties of cubic perovskite CsSrF3

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO3

Contact Info

Product

Resources

About

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃