Energy band structure and optical constants of ZnAs2 crystals

The fine structure of the Fabry–Perot interference as well as the interference of ordinary and extraordinary waves is investigated in ZnAs₂ crystals. ε_1, ε_2, n and k optical constants are calculated in a wide spectral range of 0.4–12 eV. The anisotropy of electronic transitions at the minimum energetic interval of the band structure is investigated. The interband energetic intervals are determined deep into the absorption band. The observed transitions are discussed taking into account the available data from the band structure calculations.     

Energy band structure and refractive properties of LiRbSO4 crystals

The energy band structure of mechanically free and compressed LiRbSO₄ single crystals is investigated. It is established that the top of the valence band is located at the D point of the Brillouin zone [k = (0.5, 0.5, 0)], the bottom of the conduction band lies at the Γ point, and the minimum direct band gap E _g is equal to 5.20 eV. The bottom of the conduction band is predominantly formed by the Li s, Li p, Rb s, and Rb p states hybridized with the S p and O p antibonding states. The pressure coefficients corresponding to the energies of the valence and conduction band states and the band gap E _g are determined, and the pressure dependences of the refractive indices n _i are analyzed.     

Photonic band gaps structure properties of two-dimensional function photonic crystals

The tunable two-dimensional photonic crystals band gap, absolute photonic band gap and semi-Dirac point are beneficial to designing the novel optical devices. In this paper, tunable photonic band gaps structure was realized by a new type two-dimensional function photonic crystals, which dielectric constants of medium columns are functions of space coordinates. However for the two-dimensional conventional photonic crystals the dielectric constant does not change with space coordinates. As the parameter adjustment, we found that the photonic band gaps structures are dielectric constant function coefficient, medium columns radius, dielectric constant function form period number and pump light intensity dependent, namely, the photonic band gaps position and width can be tuned. we also obtained absolute photonic band gaps and semi-Dirac point in the photonic band gaps structures of two-dimensional function photonic crystals. These results provide an important theoretical foundation for design novel optical devices.     

Electronic structure and optical properties of CdSexTe1−x mixed crystals

The band structure and optical properties of the CdSe_xTe_1−x ternary mixed crystals have been studied using the pseudopotential formalism under an improved virtual crystal approximation approach. Quantities such as, energy gaps, band-gap bowing parameters, electron effective mass and dielectric constants are calculated. Our results agree well with the available data in the literature. The composition dependence of all studied quantities has been expressed by quadratic polynomial forms.     

The role of surface terminations on the band structure and optical properties of silicon nanonets

The ab initio calculations are carried out to investigate the effect of hydrogen, oxygen and nitrogen terminations on the properties of the band edge and the values of the band-gap, as well as the oscillator strength of the silicon nanonets (SiNNs). The oxygen functional groups are found to effectively preserve the direct band-gap nature of the SiNNs, and even change the luminescence properties of the silicon nanowires (SiNWs) to the direct band-gap transition. The appreciable oscillator strength of the first direct transition is obtained for the oxygen terminated nanostructure. The study on the electronic states indicates that the variation of the band edge caused by the surface terminations is attributed to the change of the state compositions. These surface modifications are thought to be useful for silicon band-gap engineering in the area of optoelectronics.     

二维光子晶体能带结构温度特性研究

采用有限元法对二维光子晶体的能带特性进行了分析.当光子晶体所受的温度发生变化时,由于构成二维光子晶体介质的热光效应,引起介质的折射率变化,介质的热膨胀效应引起介质厚度发生变化,改变了光子晶体的晶格周期,使得光子晶体的能带结构发生变化.分析了温度变化对二维光子晶体的第一禁带和第二禁带结构特性的影响,各禁带的起始波长、截止...     

Cd_xHg_（1－x）Te／SiO_2固溶体微晶掺杂玻璃三阶非线性光学性质的

本文首次报道了对采用溶胶凝胶和原位生长工艺制备的Ｃｄ_ｘＨｇ_(１－ｘ)Ｔｅ／ＳｉＯ_２固溶体微品掺杂玻璃进行的三阶非线性光学性质实验研究及其结果。利用回返式简并四波混频技术，测得该固溶体掺杂玻璃的三阶非线性极化率的值为１０￣（－１２）ｅｓｕ量级。此结果比纯ＳｉＯ_２基体提高了２个数量级。表明该固溶体掺杂玻璃三阶非线性明显增强，在同样条件下，测得ＣＳ_２的三阶非线性极化率ｘ（３）为（１．７±０．２）×１０￣(－１２)ｅｓｕ，与国际上报道完全一致。     

The static and elastic properties of mixed diatomic crystals

An interionic potential model has been proposed to study the static and elastic properties of mixed diatomic crystals. The interaction system of this potential consists of the long-range Coulomb and three-body interaction and the short-range overlap repulsion. This potential has been used to calculate the cohesive energy, phase-transition pressure and volume, third-order elastic constants and pressure derivatives of the effective second-order elastic constants for NaCl-NaBr mixed crystals. These results agree reasonably well with the available experimental results on the host crystals and allow us to draw some meaningful conclusions for the mixed alkali halide crystals.     

Energy band structure in optical of spin-1 condensates lattices

The energy band structure of spin-1 condensates with repulsive spimindependent and either ferromagnetic or antiferromagnetic spin-dependent interactions in one-dimensional （1D） periodic optical lattices is discussed. Within the two-mode approximation, Bloch bands of spin-1 condensates are presented. The results show that the Bloch bands exhibit a complex structure as the atom density of mF = 0 hyperfine state increases： bands splitting, reversion, intersection and loop structure are excited subsequently. The complex band structure should be related to the tunneling and spin-mixing dynamics.     

The F band of mixed ionic crystals as a function of temperature

Abstract

Experimental and theoretical study of the F absorption band were carried out in mixed ionic crystals as a function of temperature and molar composition. Both the point-ion and pseudopotential methods of Gourary–Adrian and Bartram–Stoneham–Gash, respectively, have been used to obtain the F band shift effect in KCl_1?x Br _x mixed crystals with molar fraction x and the temperature T of the crystal. The theoretical values were compared with the experimental ones, and a good agreement between experimental and theoretical calculations has been found.     

Composition dependence of the optical properties and band structure of the zinc-blende ZnS1-xOx: a first principles study

We present first principles calculations of structural, electronic and optical properties of ZnS_1?xO_x in the zinc-blende phase. We employ the full potential linearized augmented plane wave method within the density functional theory in the generalized gradient approximation and Engel–Vosko generalized gradient approximation. Features such as the lattice constant, the bulk modulus and its pressure derivative are reported. The agreement between our calculated results and available experimental and theoretical data is generally good. Direct and indirect energy band gaps as a function of the oxygen composition in the material of interest are presented and discussed. The material under investigation is found to remain a direct band gap semiconductor over all the alloy composition range (0–1). Furthermore, the optical properties such as the dielectric function, the refractive index, the reflectivity and the electron loss energy have also been reported and analysed.     

Analysis of the electronic structure of crystals through band structure unfolding

In this work, we consider an alternative implementation of the band structure unfolding method within the framework of the density functional theory, which combines the advantages of the basis of localized functions and plane waves. This approach has been used to analyze the electronic structure of the ordered CuCl_xBr_1–x copper halide alloys and F⁰ center in MgO that enables us to reveal qualitatively the features remaining hidden when using the standard supercell method, because of the complex band structure of systems with defects.     

Model pseudopotentials: Calculation of the band structure and optical properties of a CsI crystal

The model pseudopotential method is used to calculate the band structure, density of states, and imaginary part of the dielectric constant of a CsI crystal. The results are in good agreement with the experimental data.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 36–39, November, 1990.In conclusion, we thank S. N. Grinyaev for discussing the results.     

Some optical properties and peculiarities in the energy structure of layered bismuth oxyhalogenide crystals

The results of interference studies of the dispersion of the index of refraction n₀ in BiOBr crystals are presented. Indirect and direct transitions in BiOBr and BiOCl crystals are analyzed by the interacting-layer theory model.