Dependence of optical properties of monoclinic MnWO4 on the electric field of incident light

Considering the electric field of incident light along four particular directions [100], [110], [011], and [010], the optical properties of monoclinic MnWO₄ were investigated by the first-principle methods. The calculated electronic structures show that the O 2p states and Mn 3d states dominate the top of the valence bands, while the W 5d and Mn 3d states play a key role in the bottom of the conduction bands. The dielectric function and other optical properties, including absorption coefficient, reflectivity spectra, and energy-loss spectra, were calculated and analyzed. The results predicted the maximum static dielectric function when the electric field of incident light was along the [100] direction; meanwhile the absorption edge was calculated to be consistent with the energy band gap and the values and positions of peaks in absorption coefficient are related with the electric field of light. Otherwise, it is found that the appearance of peaks in the energy-loss spectra is also dependent on the electric field and simultaneously corresponds to the edge of absorption spectra and the peaks' position of reflectivity spectra.     

Si(001)面上外延生长的Ru2 Si3电子结构及光学性质研究

基于第一性原理的赝势平面波方法,对异质外延关系为Ru2Si3(100)//Si(001),取向关系为Ru2Si3[010]//Si[110]正交相的Ru2Si3平衡体系下能带结构、态密度和光学性质等进行了理论计算.计算结果表明:当1.087 nm≤a≤1.099 nm时,正交相Ru2Si3的带隙值随着晶格常数a取值的增大而增大.当a取值为1.093 nm时,体系处于稳定状态,此时Ru2Si3是具有带隙值为0.773 eV的直接带隙半导体.Ru2Si3价带主要是由Si的3p,3s态电子及Ru 4d态电子构成;导带主要由Ru的4d及Si的3p态电子构成.外延稳定态及其附近各点处Ru2Si3介电函数的实部和虚部变化趋势基本一致,但外延稳定态Ru2Si3介电函数的曲线相对往低能区漂移,出现的介电峰减少且峰的强度明显增强.     

不同应变对Ge的光学性质影响的第一性原理研究

研究了不同方向、不同强度的应变对Ge光学性质的影响。结果表明,Ge在单轴张应变和双轴张应变的调控下,均可由间接带隙转向直接带隙,其中,单轴应变有更低的转变点。Ge在常用波段处(0.4 eV)的介电函数实部和虚部在张应变作用下,均急速上升而后在一定应变范围内下降。对Ge进行[111]单轴应变调控能表现出更好的光学性能以及更便捷的器件设计(较低的应变量)。     

Anisotropy of the superconducting gap of the borocarbide superconductor YNi2B2C with ultrasonic attenuation

The ultrasonic attenuation alpha of the highly anisotropic s-wave superconductor YNi2B2C has been measured for all the symmetrically independent elastic modes to explore the location of the zero superconducting gap region on the Fermi surface. The attenuation of the longitudinal mode shows a pronounced anisotropy in the superconducting state: While alpha shows a thermally activated behavior along [110] and [001] directions, it shows T-linear dependence along [100]. These results together with those for the transverse modes demonstrate the presence of point nodes or zero-gap regions along [100] and [010] directions. This is a clear demonstration of ultrasonic attenuation as a powerful probe for the structure of the anisotropic superconducting gap.     

量子局域效应和应力对GaSb纳米线电子结构影响的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法, 研究了不同晶体结构和尺寸的GaSb纳米线能带结构特性和载流子的有效质量, 以及单轴应力对GaSb纳米线能带结构的调控. 研究结果表明: 闪锌矿结构[111]方向和纤锌矿结构[0001]方向的小尺寸GaSb纳米线均出现间接带隙的能带结构, 并可通过单轴应力来实现纳米线能带结构由间接带隙到直接带隙的转变, 其中, 闪锌矿结构[111]方向GaSb纳米线仅在受到单轴拉伸应力时才发生能带由间接带隙到直接带隙的转变, 而纤锌矿结构[0001]方向GaSb纳米线无论受单轴拉伸还是压缩应力的作用均可实现能带由间接带隙到直接带隙的转变; [111]和[0001]方向GaSb纳米线的带隙和载流子有效质量与纳米线直径呈非线性关系, 并随纳米线直径的减小而增大; 同一方向和尺寸的GaSb纳米线, 其空穴有效质量要小于电子有效质量, 这表明小尺寸GaSb纳米线有利于空穴载流子输运.     

Structural,electronic, optical and bonding properties of strontianite,SrCO3: First-principles calculations

The first-principles calculations are performed within the density functional theory to investigate the crystal structure, energy band structure, density of states, optical properties, and bonding properties of strontianite. The optimized structure parameters and bonding results with the generalized gradient approximation (GGA) functional and the localized density approximation (LDA) functional are in good agreement with the earlier experimental data. The band structure, density of states and chemical bonding of strontianite have been calculated and analyzed. The indirect band gap of strontianite is estimated to be ~4.45 eV (GGA) or ~4.24 eV (LDA). The absorption, reflectivity, refractive index and extinction coefficient have been calculated using the imaginary part of the dielectric function. The calculated results of the optical properties show that strontianite has an optical anisotropy along [100] (or [010]) and [010] polarization directions of incoming light. Furthermore, the calculated results of the density of states and Mulliken population indicate that the interactions among atoms are both ionic and covalent bonding in strontianite.     

Photonic bandgap structures for long-range surface plasmon polaritons

Propagation of long-range surface plasmon polaritons (LR-SPPs) along periodically thickness-modulated metal stripes embedded in dielectric is studied both theoretically and experimentally for light wavelengths in the telecom range. We demonstrate that symmetric (with respect to the film surface) nm-size thickness variations result in the pronounced band gap effect, and obtain very good agreement between measured and simulated (transmission and reflection) spectra. This effect is exploited to realize a compact wavelength add-drop filter with the bandwidth of 20 nm centered at 1550 nm. The possibilities of achieving a full bandgap (in the surface plane) for LR-SPPs are also discussed.     

Temperature characteristic of permittivity and splay elastic constant for fluorinated liquid crystal mixtures

This paper describes an experimental investigation for physical properties of fluorinated phenyl bicyclohexane liquid crystals (LCs) mixtures. Measurements are reported of the large anisotropic dielectric properties of two structurally similar LCs (1,2-difluoro-4-[trans-4-(trans-4-propylcyclohexyl)cyclohexyl] benzene and 1-cyano-2-fluoro-4-[trans-4-(trans-4-propylcyclohexyl) cyclohexyl] benzene) mixed with a zero dielectric anisotropic LC (1-methyl-2-fluoro-4-[trans-4-(trans-4-ethylcyclohexyl) cyclohexyl] benzene). The results indicate that the mixing proportions strongly influence the dielectric constants along with the longer molecular axis. For two samples which is made from meta-para- or meta-fluorine substituted molecules, the temperature dependence of the anisotropic dielectric striking resemble that of a unitary compound with para-fluorine substituted. The threshold voltage of the mixtures relies on the element that possesses a large dielectric anisotropic. The mixing of the materials leads to a slight increase for splay elastic constants in an anti-parallel measurement cell.     

Electronic, elastic, optical properties of rutile TiO2 under pressure: A DFT study

The electronic, elastic constants and optical properties of rutile TiO₂ have been investigated using first principle pseudopotential method within generalized gradient approximation (GGA) proposed by Perdew-Burke-Ernzerhof (PBE). The calculated volume, bulk modulus and pressure derivative of bulk modulus are in good agreement with previous experimental and computational results. An underestimated band gap (1.970 eV) along with the higher density of states and expanded energy bands around the fermi level is obtained. Calculated elastic constants satisfying the Born stability criteria suggest that rutile TiO₂ is mechanically stable under higher hydrostatic pressure. The acoustic wave speeds in [1 0 0], [0 1 0], [0 0 1], [1 1 0] and [45° to [1 0 0] and [0 0 1]] directions are predicted using the investigated elastic constants. The dielectric constant is identified with respect to electronic band structure and is utilized to derive the other optical properties like refractive index, energy loss function, reflectivity and absorption. The effect of hydrostatic pressure (0-70 GPa) is described for listed properties. Our investigated results are in good accord with the existing theoretical and experimental results.     

由介质球构成的三维光子晶体能带结构的平面波研究

采用平面波展开方法计算由介质球构成的面心立方三维光子晶体的能带结构及透射性质.选 用合适的平面波个数研究了SiO₂蛋白石结构光子晶体的能带及透射性质，并采 用转移矩阵 方法计算了电磁波沿［111］方向的传输特性，两种方法得到的结果相符合.还研究了反蛋白 石结构光子晶体的全带隙.最后，研究了壳层介质球构成的面心立方结构光子晶体的能带特 性，发现在高介质球外面包裹适当厚度的低介电常数介质壳层所构成的光子晶体，可以增大 L点相对带隙宽度50％，并证明了其优化内外半径比值约为0．69. 关键词： 光子晶体 光子能带 平面波展开方法 Core-Shell结构     

Electronic structure of a thermoelectric material: CsBi4Te6

We have calculated the electronic structure of CsBi₄Te₆ by means of first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital method. From our calculated electronic structure we have calculated the frequency dependent dielectric function. Our calculations shows that CsBi₄Te₆ a semiconductor with a band gap of 0.3 eV. The calculated dielectric function is very anisotropic. Our calculated density of state support the recent experiment of Chung et al. [Science 287 (2000) 1024] that CsBi₄Te₆ is a high performance thermoelectric material for low temperature applications.     

Comparison of cross-talk effects between colloidal quantum dot and conventional waveguides

We present cross-talk calculations for a subdiffraction nanophotonic waveguide that consists of a colloidal quantum dot (QD) array 10 nm in diameter and compare the results with conventional continuous dielectric waveguides, assuming the same 10 nm size as well as a 200 nm cutoff diameter for guided mode. We find that the QD cascade has much lower cross talk than 10 nm dielectric waveguides at an identical separation >30 nm. Moreover, results for 200 nm dielectric waveguides at a 280 nm gap are comparable with those of QD structures spaced 110 nm apart. Hence the proposed QD device is potentially superior to conventional waveguides in achieving lower cross talk in the subdiffraction regime and provides a new route to achieving high-density photonic integrated circuits.     

Impacts of uniaxial elongation on the bandstructures of two-dimensional sonic crystals and associated applications

Influences of uniaxial elongation along the [11] direction of triangular and [10] direction of square sonic crystals under the constraint of conserved unit cell area are investigated by examining band structures and equi-frequency contours. Lowest-lying band gap of the triangular lattice observed at high filling fractions diminishes for negative elongation (compression), whereas another band gap develops at lower frequencies whose width reaches appreciable values for moderate elongation. The band gap of the square lattice, which appears at high filling fractions, is modified slightly with elongation. Frequency ranges of the bands, and thus the group velocities along the high-symmetry directions, vary with elongation which may be useful in applications like slow sound propagation. Elongation is observed to modify the equi-frequency contours significantly through reducing the lattice symmetry. The most prominent impact is the transformation of closed contours into open ones, whereas the rest are stretched either along or normal to the elongation axis of the 1st Brillouin Zone. This observation is utilized to implement wide-band all-angle self-collimation and superprism effect, which are demonstrated through Finite-Element computations.     

Photonic band-structure effects in soft X-ray spectrum for SBA-15 ordered mesoporous structures

The photonic band gap of SBA-15 ordered mesoporous structure is investigated when used as photonic crystals. The filling fraction has more significant effects on the width and attenuation length of PBG than does the dielectric contrast, whereas the PBG position is strongly dependent on both the filling fraction and dielectric contrast. Since the position of PBG occurs between 30–40 nm and the width is about 4–5 nm, SBA-15 with such a narrow gap is expected to be applied as filters in soft X-ray spectrum.     

Ba(Mg1/3Nb2/3)O3电子结构第一性原理计算及光学性能研究

Ba(Mg_1/3Nb_2/3)O₃ (BMN)复合钙钛矿陶瓷具有高介电常数和高品质因子等介电性能, 预示了其在光学领域的应用前景. 本文采用第一性原理方法计算了BMN的电子结构, 对其本征光学性能进行分析和预测. 对固相合成六方相BMN的XRD 测试结果进行Rietveld精修(加权方差因子R_wp=6.73%, 方差因子R_p=5.05%), 在此基础上建立晶体结构模型并对其进行几何优化. 运用基于密度泛函理论(DFT)的平面波赝势方法, 对六方相BMN晶体模型的能带、态密度和光学性质进行理论计算. 结果表明BMN的能带结构为间接带隙, 禁带宽度E_g=2.728 eV. Mg-O和Ba-O以离子键结合为主, Nb-O以共价键结合为主, 费米面附近的能带主要由O-2p和Nb-4d 态电子占据, 形成了d-p轨道杂化. 修正带隙后, 计算了BMN沿[100]和[001]方向上的复介电函数、吸收系数和反射率等光学性质. 结果表明, BMN近乎光学各向同性, 在可见光区, 其本征透过率为77%< T <83%, 折射率为1.91< n <2.14, 并伴随一定的色散现象. 实验测试结果与理论计算结果相吻合.     

铋纳米线中电导的温度依赖性

采用电沉积的方法在多孔氧化铝模板中合成了直径为30 nm且沿着[0112]方向生长的单晶铋纳米线,测量了纳米线电导随着温度78～320 K变化的关系曲线. 结果发现,其半金属半导体转变的温度为230 K,且纳米线的电导有很强的温度依赖性.     

Resonant three-dimensional photonic crystals

The theory of the exciton-polariton band structure of a resonant three-dimensional photonic crystal is developed for an arbitrary dielectric contrast and an arbitrary effective mass of an exciton excited in a composite material. The calculation is performed for a periodic array of semiconductor balls embedded in a dielectric matrix. The position of the lower polariton dispersion branches is shown to depend monotonically on the exciton effective mass and to be governed by the interaction of light with the first several states of a mechanical exciton quantum-confined within each ball. The effect of excitonic states on the band gap of a photonic crystal in the [001] direction is considered analytically in terms of a two-wave approximation.     

First-principles optical properties of silicon and germanium nanowires

In this work we study the optical properties of hydrogen-passivated, free-standing silicon and germanium nanowires, oriented along the [1 0 0], [1 1 0], [1 1 1] directions with diameters up to about 1.5 nm, using ab-initio techniques. In particular, we show how the electronic gap depends on wire’s size and orientation; such behaviour has been described in terms of quantum confinement and anisotropy effects, related to the quasi one-dimensionality of nanowires. The optical properties are analyzed taking into account different approximations: in particular, we show how the many-body effects, namely self-energy, local field and excitonic effects, strongly modify the single particle spectra. Further, we describe the differences in the optical spectra of silicon and germanium nanowires along the [1 0 0] direction, as due to the different band structures of the corresponding bulk compounds.     

SiO2 nanoparticles doped nematic liquid crystal system: An experimental investigation on optical and dielectric properties

The aim of this work is to investigate the effect of silica (SiO₂) nanoparticles (NPs) on optical and dielectric properties of BBEA nematic liquid crystal (NLC). For optical analysis the photoluminescence (PL) and UV-absorbance experiments have been performed. The doped system is showing enhancement in the intensity of photoluminescence with varying concentration of nanoparticles. A red shift is observed in the emission spectra of NLC doped with silica nanoparticles. The PL emission peak of NLC is observed at 377.3 nm which is shifted to 379.7 nm in the presence of silica nanoparticles. We have also observed the enhancement in the value of UV absorption for silica doped systems in comparison to the pure system. Energy band gap of pure and doped systems has been calculated and it is found that the energy band gap is decreasing with concentration which is a promising result of this study. The dielectric parameters of the pure and doped NLC systems were carried out as a function of frequency and temperature. Different dielectric parameters such as relative permittivity, loss factor and dielectric conductivity have been measured. The pure and silica nanoparticles doped systems has shown decreased value of dielectric permittivity and loss factor at lower frequency region and at higher frequency regions these values became constant. The value of relative permittivity also decreases with concentration. The increased value of a.c. conductivity for doped systems can be utilized in device designing. Moreover, the temperature dependence of the birefringence (Δn) was determined from the transmitted intensity of light for pure and doped systems and the improvement in its value for both composites has been observed. Improved value of birefringence has pronounced applications in optical devices.