First-principles study of the optical properties of BeO in its ambient and high-pressure phases

Groh, David; Pandey, Ravindra; Sahariah, Munima B.; Amzallag, E.; Baraille, Isabelle; Rérat, Michel

doi:10.1016/j.jpcs.2009.03.013

Cited by 68 publications

(29 citation statements)

References 27 publications

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“…where is the dipole matrix element between initial and final states, is an energy surface with constant value, is energy difference between two states and p denotes the Similarly energy loss function [18], absorption coefficient and frequency dependent optical conductivity are calculated by the following relations:…”

Section: Theory and Computationmentioning

confidence: 99%

Investigation of structural and optoelectronic properties of BaThO3

et al. 2011

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Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can be effectively used in UV based optoelectronic devices. Different characteristic peaks in the wide UV range emerges mainly due to the transition of electrons between valance band state O-p and conduction band states Ba-d, Ba-f, Th-f and Th-d.Comment: 20 pages and 7 figure

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Section: Theory and Computationmentioning

confidence: 99%

Investigation of structural and optoelectronic properties of BaThO3

et al. 2011

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“…Surprisingly, theoretical calculations based on density functional theory do not find the high-pressure phase transition from zinc-blende to rhombohedral [11][12][13][14]. This is in spite of the fact that first-principles calculations with proven predictive capabilities are now routinely performed on a wide variety of materials to gain an understanding of their structural, thermodynamic, electronic and optical properties [15]. Furthermore, experimental and theoretical investigations have so far only focused on determining a limited set of structural and electronic properties of polymorphs of CuI.…”

Section: Introductionmentioning

confidence: 99%

The phase transition and elastic and optical properties of polymorphs of CuI

Zhu

Pandey

2012

J. Phys.: Condens. Matter

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The high-pressure polymorphs of CuI have attracted much attention due to the somewhat contradictory identification of their structures by means of x-ray diffraction measurements and theoretical calculations. In this paper, we report the results of a theoretical investigation of polymorphs of CuI including zinc-blende, rhombohedral, tetragonal, rocksalt and orthorhombic phases. We find that CuI follows the high-pressure transition path from the zinc-blende phase to the orthorhombic phase via the tetragonal phase, and the rhombohedral phase shows mechanical instability under high pressure. The bulk moduli are almost isotropic but the shear moduli show large anisotropy in these polymorphs. A relatively strong hybridization of I p and Cu d states appears to determine the electronic properties of the CuI polymorphs. The zinc-blende and tetragonal CuI are direct gap semiconductors and their optical properties are similar, whereas the orthorhombic CuI is metallic.

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“…In the same way, energy loss function L(ω) [34], absorption coefficient α(ω) and optical conductivity σ(ω) has been determined by using the following relation:…”

Section: Computational Detailsmentioning

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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First-principles study of the optical properties of BeO in its ambient and high-pressure phases

Cited by 68 publications

References 27 publications

Investigation of structural and optoelectronic properties of BaThO3

Investigation of structural and optoelectronic properties of BaThO3

The phase transition and elastic and optical properties of polymorphs of CuI

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

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First-principles study of the optical properties of BeO in its ambient and high-pressure phases

Cited by 68 publications

References 27 publications

Investigation of structural and optoelectronic properties of BaThO3

Investigation of structural and optoelectronic properties of BaThO3

The phase transition and elastic and optical properties of polymorphs of CuI

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO3

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Product

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Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃