Electronic structure and optical properties of BiSI crystal

Electronic structure and optical properties of BiSI crystal were investigated by the full potential linearized augmented plane wave (FL-LAPW) method with density functional theory (DFT). The complex dielectric function and optical constants, such as optical absorption coefficient, refractive index, extinction coefficient, energy-loss spectrum and reflectivity, were calculated. The optical properties of BiSI crystal were studied experimentally by spectroscopic ellipsometry. The experimental results were compared with the theoretical spectra of complex dielectric functions and with the spectra of a pseudo-dielectric function (PDF). This method shows that experimental spectra consist of four Laurence lines sum.     

Optical and dielectric properties of nanocomposites systems based on epoxy resins and reactive polyhedral oligosilsquioxanes

An epoxy network structure made of diglycidylether of bisphenol-A and diamino diphenylsulfone was modified by adding various amounts of an epoxy functionalized polyhedral oligomeric silsesquioxane. The obtained nanocomposites were characterized in terms of optical and dielectric properties. The UV-absorption spectra were collected in the wavelength range of 400–800 nm. The optical data were analyzed in terms of absorption formula for non-crystalline materials. The optical energy gap and other basic constants, such as energy tails, dielectric constants, refractive index and optical conductivity, were determined and showed a clear dependence on the POSS concentration. It was found that the optical energy gap for the neat epoxy resin is less than for nanocomposites, and it decreases with increase in the POSS content. The refractive index of nanocomposites was determined from the calculated values of absorption and reflectance. It was found that the refractive index and the dielectric constants increased with increase in the POSS concentration. The optical conductivity, which is a measure of the optical absorption, increased with the POSS content. Furthermore, it was found that the glass transition temperature and the optical energy gap correlate well with the POSS filler concentration.     

Radiation Effects on Optical Properties of Ethylene Vinyl Acetate Copolymer Films

The optical properties of ethylene vinyl acetate (EVA) film have been studied. The effects of gamma irradiations on the optical spectrum of EVA films have been investigated using spectrophotometric measurements of reflectance and transmittance in the wavelength range 200–1100 nm. The absorption spectra were recorded in the UV–vis region for the unirradiated and irradiated films (from 0 to 50 kGy). Optical constants such as refractive index (n), extinction coefficient (K), and complex dielectric constant have been determined, as well as the optical dispersion parameters and high frequency dielectric constants. A large dependence of the fundamental optical constants on the irradiation dose was noticed. On irradiation, a higher refractive index was obtained as compared with that for unirradiated film. The dispersion parameters, such as E ₀ (single‐oscillator energy), E _d (dispersive energy), and M _?1 and M _?3 (moments), are discussed in terms of the single‐oscillator Wemple–DiDomenico model.     

Effect of particles size on the optical constants of iron/polystyrene composites via UV-radiation

The present study deals with the optical characteristics of polystyrene (PS) composites containing iron particles of different sizes: 5, 40, 110, and 250 μm. The optical absorption spectra were collected in the wavelength range 300–800 nm using a UV-spectrophotometer. The optical results obtained were analyzed in terms of the absorption formula for non-crystalline materials. The optical energy gap and other basic optical constants such as refractive index, dielectric constants, and optical conductivity were investigated and showed a clear dependence on the iron particles size. It was found that the optical energy gap for the iron-filled composites is less than that for the neat PS, and it decreases as the iron particle size decreases. The refractive index of the prepared composites was determined from the collected transmittance and reflectance spectra. It was found that the calculated dielectric constant and refractive index of the composites increase when the iron particles size decreases. The optical dispersion behavior of the composites was described by the single-oscillator model. Enhancement in the optical conductivity was observed with decreasing the iron particles size.     

Determination of soot temperature, volume fraction and refractive index from flame emission spectrometry

An inversion scheme based on tomographic reconstruction of flame emission spectra has been developed for nonintrusive characterization of soot temperature and volume fraction fields within an optically thin axisymmetric flame by extracting characteristic information on soot refractive index from spectral gradients of emission spectra. Its performance is assessed by providing input data obtained from intensities simulated by a direct code based on experimental data for a flame available in the literature. Proposed method was found to be especially powerful in the near-infrared range for accurate prediction of flame properties where spectral variation of optical constants is significant.     

A study on optical absorption and constants of doped poly(ethylene oxide)

Thin films of polymer electrolyte based on poly(ethylene oxide) doped with sodium iodide (NaI) were prepared using the solution cast method. The films obtained have average thickness of 70 μm and different NaI concentrations. Absorption and reflectance spectra of UV-radiation were studied in the wavelength range 300-800 nm. The optical results were analyzed in terms of absorption formula for non-crystalline materials.The optical energy gap and the basic optical constants, refractive index, and dielectric constants of the prepared films have been investigated and showed a clear dependence on the NaI concentration. The interpreted absorption mechanism is a direct electron transition.The observed optical energy gap for neat poly(ethylene oxide) is about 2.6 eV, and decreases to a value 2.36 eV for the film of 15 wt% NaI content. It was found that the calculated refractive index and the dielectric constants of the polymer electrolyte thin films increase with NaI content. Models were used to describe the dependences of the dielectric constant on the NaI concentration, and the refractive index on the incident photon energy.     

First-Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Tetragonal HfSiO4

Structural parameters, elastic, mechanical, electronic, chemical bonding, and optical properties of tetragonal HfSiO₄ have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory. The ground-state properties obtained by minimizing the total energy are in agreement with the available experimental and theoretical data. This compound is found to be mechanically stable, and we have obtained the bulk, shear, and Young's modulus; Poisson's coefficient; and Lamé's constants. We have estimated the Debye temperature of tetragonal HfSiO₄ from the acoustic velocity. Electronic and chemical bonding properties have been studied. Moreover, the complex dielectric function, refractive index, extinction coefficient, absorption coefficient, energy-loss spectrum, optical reflectivity, and complex conductivity function are calculated and analyzed.     

有增益及损耗的平板波导导模的精确微扰分析

给出求含有增益层与损耗层的突变与渐变折射率剖面多层平板波导导模的微扰与解析计算公式。举例讨论了导模模式的增益（或损耗）与结构参数和偏振的关系，本文方法较求解复本征值的打靶法等简便且节省机时，对于（半导体激光器与半导体激光放大器等）实际遇到的波导结构能给出精确数值结果，并可用以分析材料的增益系数或损耗对ＴＥ和ＴＭ模式及其增益的影响等问题。     

色散吸收一维光学系统中光场量子起伏的功率谱

利用格林函数方法量子化色散吸收介质中的电磁场,针对由三层色散吸收介质组成的一维光学系统,研究其中光场的量子理论,借助起伏一耗散定理给出色散吸收介质光腔中光场量子起伏的功率谱,并通过数值计算结果分析和讨论介质的色散吸收性质对光学器件工作性能的影响。结果表明,系统的工作状态与所选光场频率密切相关,并且每一区域中介质的色散吸收性不但影响自身区域的电场起伏功率谱,而且明显地连带另一侧介质中电场起伏功率谱的变化行为。此结果对于研究复杂的介质分布与结构体系在光通信、现代光学工程、微波技术等领域中的实际应用有着重要的指导意义。     

Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO3

This paper calculates the structural parameters, electronic and optical properties of orthorhombic distorted perovskite-type TbMnO3 by first principles using density functional theory within the generalised gradient approximation. The calculated equilibrium lattice constants are in a reasonable agreement with theoretical and experimental data. The energy band structure, density of states and partial density of states of elements are obtained. Band structures show that TbMnO3 is an indirect band gap between the O 2p states and Mn 3d states, and the band gap is of 0.48 eV agreeing with experimental result. Furthermore, the optical properties, including the dielectric function, absorption coefficient, optical reflectivity, refractive index and energy loss spectrum are calculated and analysed, showing that the TbMnO3 is a promising dielectric material.     

First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure

The electronic and the optical properties of the cubic zinc-blende (ZB) BeS under high pressure have been investigated by using \it ab initio plane-wave pseudopotential density functional theory method in the generalised gradient approximation (GGA) for exchange-correlation interaction. The electronic band structure and the pressure dependence of the total and partial densities of state under pressure are successfully described. Our calculations show that the ZB BeS has large and indirect band gaps associated with (Γ → X) transitions in ambient conditions. The results obtained are consistent with the experimental data available and other calculations. The optical properties, including dielectric function, energy-loss function, complex refractive index, reflection and absorption spectra, are investigated and analysed at different external pressures. The results suggest that the optical absorption appears mostly in the ultra-violet region and the curve of refractive index shift toward high energies (blue shift) with pressure increasing.     

First-principles study on the electronic and optical properties of BiFeO3

The structural, electronic, and optical properties of multiferroic bismuth ferrite (BiFeO₃) are investigated using density functional theory within generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the experimental data. The electronic structure shows that BiFeO₃ has an indirect (very close to direct) band gap of 1.06 eV. The complex dielectric function, absorption spectra, refractive index, extinction coefficient, energy-loss spectrum and reflectivity are calculated, and the results are compared with the available experimental data. Finally, the optical properties of BiFeO₃ are discussed based on the band structure calculations.     

Electron energy loss spectroscopy of TiC,ZrC and HfC

The dielectric properties of commercial TiC, ZrC and HfC powders were determined by analyzing the low loss region of the EELS spectrum in a transmission electron microscope. From these data, the optical joint density of states (OJDS) were obtained by Kramers–Kronig analysis. As maxima observed in the OJDS spectra are assigned to interband transitions across the energy gap, these spectra can be interpreted on the basis of existing energy-band calculations. Comparison between experimental results and theory shows good agreement.     

Ab initio study of the linear and nonlinear optical responses in BiAlO3

The linear and non-linear optical properties of BiAlO₃ are studied by employing the density functional perturbation theory within the local density and generalized gradient approximations. The computations are based on the electronic structure obtained within density functional theory. The optical properties such as the dielectric function, refractive index, spectral reflectivity, absorption coefficient and electron energy-loss spectrum are obtained in the energy region of up to 30 eV. The calculated value of the birefringence for BiAlO₃ shows that it is a uniaxial negative crystal and has a large birefringence. We also report our studies on the second harmonic generation response coefficient over a large frequency range for BiAlO₃ crystal. The predicted second-order optical spectra indicate pronounced structures related to of 1ω and 2ω frequency resonances. Furthermore, the non-linear optic and linear electro-optic coefficients are computed by employing 2n + 1 theorem applied to an electric-field dependent energy functional. The results are compared with the available calculations.     

具有复折射率的多层光波导的改善的解析方法

从理论上研究具有复折射率的多层光波导的关键是求解复数超越本征方程，计算工作量是庞大的，本文提出了改善计算这种光波导中导模折射率的普遍公式。将它与叠代法结合起来，即使对于高损耗或高增益的结构，也能迅速地求得很精确的结果。文中以四层和五层的金属覆盖层波导作为实例说明这一计算方法，并将计算结果与其它方法所得的结果进行了比较。     

Spectra of optical functions and transitions in diamond

Spectra of a complete set of optical functions are obtained for three different diamond samples in the region from 0 to 32 eV. The calculations were performed by the Kramers-Kronig method using experimental reflection spectra. Special features and differences of the spectra of optical functions of the three samples are analyzed. Based on the method of joined Argand diagrams, the spectra of the dielectric constant are decomposed into elementary components for the first time, and their energies and oscillator strengths are determined. The component structure is in good agreement with the theoretical spectrum of the dielectric constant and the expected spectrum of the interband transitions.     

ZnSe-ZnTe应变层超晶格远红外反射谱

本文首次报道室温下测量的分子束外延生长的ZnSe-ZnTe应变层超晶格的远红外反射谱.得到了ZnSe、ZnTe横光学声子摸.用长波长超晶格介电理论和多层吸收薄膜理论进行曲线拟合,确定Ⅱ-Ⅵ族ZnS、eZnTe材料的一些基本材料参数,如横光学声子频率、模衰减常数、模振荡强度、高频介电常数等.本文首次报道这些参数.     

Optical characterization of poly (ethylene oxide)/zinc oxide thin films

The optical characterization of poly (ethylene oxide)/zinc oxide thin films has been done by analyzing the absorption spectra in the spectral wavelength region 380–800 nm using a ultraviolet-spectrophotometer at room temperature. Thin film polymer composites made of poly (ethylene oxide) (PEO) containing zinc oxide (ZnO) filler concentrations (0%, 2%, 6%, 10%, and 14%) by weight were used in this study. The optical results obtained were analyzed in terms of the absorption formula for non-crystalline materials. The optical energy gap and other basic optical constants such as dielectric constants and optical conductivity were investigated and showed a clear dependence on the ZnO filler concentration. It was found that the optical energy gap for the composite films is less than that for the neat PEO, and that it decreases as the ZnO concentration increases. Enhancement of the optical conductivity was observed with increase in the ZnO concentration. Dispersion of refractive index was analyzed using the Wemple–DiDomenico single oscillator model. The refractive index (n), extinction coefficient (k), and dispersion parameters (E_o, E_d) were calculated for the investigated films.     

Preparation and optical properties of nanocrystalline thin films in the ZnO-TiO<Subscript>2</Subscript> system

Nanocrystalline compound thin films of ZnO-TiO₂ with different Zn/Ti atomic ratios were prepared by radio frequency magnetron reactive sputtering. The optical constants and the optical band gap were investigated using spectroscopic ellipsometry and the optical absorption spectrum. It was found that the cubic ZnTiO₃ phase can be obtained with the atomic ratio of Zn to Ti of about 1:1, and transforms to rhombohedral ZnTiO₃ phase and a phase mixture of rhombohedral ZnTiO₃ and ZnO with increasing Zn content. The refractive index decreases with the increase of Zn content, and the extinction coefficient in the visible range is near zero. The optical band gap was derived from the modeling of ellipsometry data and extinction coefficient spectra, and compared with that obtained from optical absorption spectrum, and it was found that the optical band gaps obtained by these three methods are consistent with each other. PACS 42.70.-a; 68.55.Jk; 78.20.Ci; 81.15.Cd     

Large forbidden band in one-dimensional multi-layered structure containing exponentially graded materials

In the present communication, we have presented band spectra and reflectance properties of one-dimensional multi-layered structure containing dielectric exponentially graded and simple dielectric layers. This study has been performed theoretically by using transfer matrix method. In this paper we have taken the multi-layered structure where refractive index of odd layers is varying continuously along the direction perpendicular to the surface of the layer in exponential form. The effect of the graded profiles are studied and compared with the conventional multi-layered structure of suitable contrast of refractive indices in detail. In this study the materials are considered as non-magnetic and layers other than the graded are taken to be homogeneous and isotropic dielectric medium of constant refractive index. It has been found that the introduction of graded layers enhanced the forbidden band gaps and affects the reflectance of electromagnetic wave spectra significantly. By changing the grading profiles and the contrast, we obtained the forbidden band gaps and the reflectance of such structural change accordingly. Therefore, introducing a graded exponential layer of dielectric in the one-dimensional multi-layered structure provides possible mechanism for enhancing the reflectance as well as the forbidden gap in the optical region. Such multi-layered structure may be useful in the design of a broadband filter.