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.     

二维声子晶体带结构研究

声子晶体是近十年来提出的新课题，对声子晶体带结构的研究具有理论和应用价值。论文介绍了用平面波展开法计算二维正方点阵的固体／固体声子晶体带隙的方法，并应用于各向同性的铅柱体填充物以正方点阵排列于各向同性的环氧树脂基体中所形成的二维双组分复合体系。计算了柱体横截面是长方形时晶体的带隙，结果发现随着长方形截面的长宽比（l1／l2≥1时）的增加，带隙宽度逐渐减小，最后消失。     

Theoretical study on the band structure and optical properties of 4H-SiC

We have studied the band structure and optical properties of 4H-SiC by using a full potential linearized augmented plane waves (FPLAPW) method. The density of states (DOS) and band structure are presented. The imaginary part of the dielectric function has been obtained directly from the band structure calculation. With band gap correction, the real part of the dielectric function has been derived from the imaginary part by the Kramers－Kronig (KK) dispersion relationship. The values of reflectivity for normal incidence as a function of photon energy have also been calculated. We found the theoretical results are in good agreement with the experimental data.     

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.     

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。     

Electronic band structure and optical properties of silicon nanoporous pillar array

Silicon nanoporous pillar array (Si-NPA) is fabricated by hydrothermally etching single crystal silicon (c-Si) wafers in hydrofluoric acid containing ferric nitrate. Microstructure studies disclosed that it is a typical micron/nanometer structural composite system with clear hierarchical structures. The optical parameters of Si-NPA were calculated by general light-absorption theory and Kramers–Kronig relations based on the experimental data of reflectance and the variations compared with the counterparts of c-Si were analyzed. The features of the electronic band structure deduced from the optical measurements strongly indicate that Si-NPA material is a direct-band-gap semiconductor and possesses separated conduction sub-bands which accords with conduction band splitting caused by silicon nanocrystallites several nanometers in size. All these electronic and optical results are due to the quantum confinement effect of the carriers in silicon nanocrystallites.     

Quasiparticle band structure and optical properties of NH3BH3

The quasiparticle band structure of the low temperature orthorhombic phase of NH₃BH₃ is studied by using the GW approximation. It is found that NH₃BH₃ is an insulator with a value of the band gap of 5.90 eV with GGA and of 9.60 eV with the GW approximation. Then, the optical properties of NH₃BH₃ are obtained by the calculation of the dielectric function, corrected by a scissor shift operation corresponding to the GW correction on the band gap. Also, the optical anisotropy in NH₃BH₃ is analyzed through the refractive index and static dielectric constants along the different crystallographic directions. Finally, it is found that the energy loss function has a prominent peak at 22.26 eV; at these frequencies (above 22.26 eV) NH₃BH₃ becomes transparent. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

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...     

铀的弹性、能带结构和光学常数的第一性原理计算

采用密度泛函理论,赝势平面波方法计算了金属铀a相的晶体结构,弹性常数,体模量,电子能带结构和光学常数(折射率n和消光系数k)等.其中,铀的晶格参数,弹性常数和体模量等与实验及其它第一性原理计算结果十分吻合.计算得到了铀的光学常数,与实验结果作了对比并进行了分析说明.     

用传输矩阵法研究微波波段准一维同轴光子晶体能隙结构

用SMA型同轴标准接头组成具有准一维晶格结构的光子晶体，测试结果表明具有明显的光子带隙结构.利用传输线等效模型和布洛赫周期性边界条件模拟分析也表明同轴准一维光子晶体具有能隙结构，理论计算结果与实验结果能很好吻合. 关键词： 光子晶体 同轴 能隙结构 传输矩阵     

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 of spin-1 condensates in optical lattices

The energy band structure of spin-1 condensates with repulsive spin-independent 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 m F=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.