Optical properties of monoclinic SnI<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>from relativistic first-principles theory

Ravindran, P.; Delin, Anna; Ahuja, Rajeev; Johansson, Börje; Auluck, S.; Wills, J. M.; Eriksson, Ola

doi:10.1103/physrevb.56.6851

Cited by 89 publications

(59 citation statements)

References 25 publications

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“…The calculated optical parameters have more spectral structure [38][39][40][41] than what is commonly observed because no fluctuations are included. To facilitate comparison with experimental data, the calculated optical spectra is smoothed by broadening.…”

Section: Optical Propertiesmentioning

confidence: 92%

Phase stability, electronic structure, and optical properties of indium oxide polytypes

et al. 2007

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Structural phase stability, electronic structure, optical properties, and high-pressure behavior of polytypes of In 2 O 3 in three space group symmetry I2 1 3, Ia3 and R3 are studied by first-principles density functional calculations. From structural optimization studies lattice and positional parameters have been calculated, which are found to be in good agreement with the corresponding experimental data. In 2 O 3 of space group symmetry I2 1 3 and Ia3 are shown to undergo a pressureinduced phase transition to IO3 at pressures around 3.83 GPa. From analysis of band structure it is found that In 2 O 3 of space group symmetry I2 1 3 is indirect band gap semiconductors, while the other phase of space group Ia3 is direct band gap. The calculated carrier effective masses for all these three phases are compared with available experimental and theoretical values. From chargedensity and electron localization function analysis it is found that these phases have dominant ionic bonding. The magnitude of the absorption and reflection coefficients of In 2 O 3 with space group Ia3 and R3 are small in the energy range 0-5 eV, so that these materials can re regarded and classified as transparent.

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Section: Optical Propertiesmentioning

confidence: 92%

Phase stability, electronic structure, and optical properties of indium oxide polytypes

et al. 2007

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“…However as is now obvious, not all roots of ε 1 (ω) = 0 give rise to peaks in the electron energy-loss spectrum. Thus, ε 1 (ω) = 0 is a necessary condition for plasma oscillations to occur, but as observed is not a sufficient condition [47].…”

Section: Linear Optical Susceptibilitymentioning

confidence: 99%

The nonlinear optical susceptibility and electro-optic tensor of ferroelectrics: first-principle study

Çabuk

2011

Open Physics

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Ê Ú ¼ ÔÖ Ð ¾¼½½ ÔØ ½ Ë ÔØ Ñ Ö ¾¼½½ ×ØÖ ØThe nonlinear optical properties of some ABO 3 materials (BaTiO 3 , KNbO 3 , LiTaO 3 and LiNbO 3 ) are studied by density functional theory (DFT) in the local density approximation (LDA) expressions based on firstprinciple calculations. Our goals are to give the details of the calculations for linear and nonlinear optical properties, including the linear electro-optic (EO) tensor for some ABO 3 structures with oxygen octahedral structures using first-principles methods. These results can then be used in the study of the physics of ferroelectrics, specifically, we present calculations of the second harmonic generation response coefficient X (2) (−2ω ω ω) over a large frequency range for ABO 3 crystals. The electronic linear EO susceptibility X (2) (−ω ω 0) is also evaluated below the band gap. These results are based on a series of the LDA calculations using DFT. Results for X (2) (−ω ω 0) are in agreement with experiments below the band gap.The results are compared with the theoretical calculations and the available experimental data.

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“…The calculated optical spectra yield unbroadened functions, and consequently have more structure than the experimental ones. 44,45,70,71 To facilitate a comparison with the experimental findings, the calculated imaginary part of the dielectric function has been broadened. The exact form of the broadening function is unknown.…”

Section: Calculation Of Optical Propertiesmentioning

confidence: 99%

Electronic structure and optical properties ofZnX(X=O,S, Se, Te): A density functional study

et al. 2007

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Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende-and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of the optical spectra have been performed for the energy range 0-20 eV, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers-Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.

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Optical properties of monoclinic SnI2from relativistic first-principles theory

Cited by 89 publications

References 25 publications

Phase stability, electronic structure, and optical properties of indium oxide polytypes

Phase stability, electronic structure, and optical properties of indium oxide polytypes

The nonlinear optical susceptibility and electro-optic tensor of ferroelectrics: first-principle study

Electronic structure and optical properties ofZnX(X=O,S, Se, Te): A density functional study

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