含铅空位的PbWO4晶体光学性质及其偏振特性的研究

利用完全势缀加平面波局域密度泛函近似，计算了含铅空位的PbWO₄（PWO）晶 体的电 子结构，模拟计算了复数折射率、介电函数及吸收光谱的偏振特性. 比较含铅空位的PWO晶 体与完整的PWO晶体的吸收光谱及其偏振特性，得到与铅空位相关的吸收光谱及其偏振特性 ，计算结果与实验结果基本相符. 计算得到的含铅空位的PWO晶体的光学偏振特性反映了PWO 晶体的结构对称性. 计算结果表明PWO晶体中350，420，550和680 nm的吸收带的出现与PWO 晶体中铅空位的存在直接相关. 关键词： 4晶体')" href="#">PbWO₄晶体 电子结构 光学性质 铅空位     

钨酸铅晶体中与氧空位缺陷有关的光学偏振特性

本文利用完全势缀加平面波局域密度泛函近似，计算了含氧空位的PbWO4（PWO）晶体的电子结构，模拟计算了复数折射率及光学参数的偏振特性。比较含氧空位的PWO晶体与完整的PWO晶体的吸收光谱及其偏振特性，得到与氧空位相关的光学偏振特性。结果表明：完整的PWO晶体在可见和近紫外区域内无吸收，而含氧空位的PWO晶体在可见和近紫外区域出现吸收，该吸收谱有2个峰值分别位于370nm和420nm吸收带，它们的峰值位置与实验测得的350nm和420nm吸收带十分接近，由此可见PWO晶体中350nm和420nm吸收带与氧空位的存在有关。     

Electronic states and the resonant optical non-linearity of exciton in a narrow band InSb quantum dot

Binding energy, interband emission energy and the non-linear optical properties of exciton in an InSb/InGa_xSb_1−x quantum dot are computed as functions of dot radius and the Ga content. Optical properties are obtained using the compact density matrix approach. The dependence of non-linear optical processes on the dot sizes is investigated for different Ga concentrations. The linear, third order non-linear optical absorption coefficients, susceptibility values and the refractive index changes of the exciton are calculated for different concentrations of gallium content. It is found that gallium concentration has great influence on the optical properties of InSb/InGa_xSb_1−x dots.     

Positioning photonic crystal cavities to single InAs quantum dots

We have investigated the optical properties of planar photonic crystal cavities formed by removing a single hole from a two-dimensional square lattice of air holes etched through a thin GaAs slab. We have demonstrated cavity resonances with quality factors (Q’s) as high as 8500, using an internal light source provided by an ensemble of InAs quantum dots (QDs) grown by molecular beam epitaxy (MBE). The high-Q modes are confined to a very small mode volume, V = 0.7(λ/n)³, making them attractive to study in the context of cavity quantum electrodynamics with single QDs, where a high is needed to observe the strong coupling between an electronic state of the dot and the optical cavity mode. To this end, we have developed an accurate and robust alignment technique that positions a photonic crystal cavity to a single QD with 25 nm resolution. We present the details of this new technology and demonstrate its effectiveness by strategically positioning a number of QDs within photonic crystal cavities at points where the electric field intensity is high.     

The narrow band THz filter in metallic photonic crystal slab framework: Design and investigation

A band pass THz filter has been presented by the aid of coupling between the waveguides and ring resonator based on metallic photonic crystal slab. The rows of rods are missed and remaining rods in the rows play as a reflector then the position of central rods are rearranged as a ring, the radius of reflector rods and ring resonator is modified in order to optimize the resonance frequency and Q-factor. In addition, 3D-FDTD method is used for simulation results. One of the predominant features of the proposed structure for THz filter is its capability of obtaining a Q-factor of about 333 in the 1 THz resonance frequency with the normalized peak transmission of higher than 0.7, because of high Q-factor cavity based on ring resonator.     

氧空穴导致二氧化钒低温相带隙变窄

具有一定能量的光照导致低温绝缘二氧化钒(VO_2)发生绝缘体金属转变.本文通过密度泛函理论的Heyd-Scuseria-Ernzerhof杂化泛函方法对含氧空穴的低温绝缘VO_2非磁M1相进行第一性原理研究.研究发现,含氧空穴的M1的晶格参数几乎不变,但氧空穴附近的长的V—V键长却变短了.进一步研究发现,尽管纯的非磁M1的带隙是0.68 eV,但含O1和O2位的氧空穴非磁M1带隙分别为0.23 eV和0.20 eV,同时含有O1和O2位氧空穴非磁M1带隙为0.15 eV,这很好地解释了实验结果.     

Lattice statics calculations for a vacancy in magnesium

Using the Green function method of lattice statics, the lattice distortion in the neighborhood of a vacancy in magnesium has been calculated in three different axially-symmetric (AS) host lattice models and also in a model derived from an empirical interatomic pair potential. The variations in the lattice distortion and the relaxation energy of the vacancy are studied as the size of the defect space is allowed to vary from two to four surrounding neighbors. The perfect static lattice Green functions are computed up to 19 neighbors in the 4 models and the values obtained are shown to be not very sensitive to the model chosen. The lattice relaxation is found to be negligible in all models except in a four-neighbor AS model. The relaxation energies in these four models are computed to be 0.0027 eV, 0.034 eV, 0.28 eV and 0.0069 eV respectively. Results for the monovacancy formation energy, the elastic dipole tensor and the volume change of the crystal due to the vacancy are also presented.     

Thermal conductance associated with six types of vibration modes in quantum wire modulated with quantum dot

We study the ballistic phonon transport and thermal conductance of six low-lying vibration modes in quantum wire modulated with quantum dot at low temperatures. A comparative analysis is made among the six vibrational modes. The results show that the transmission rates of the six vibrational modes relative to reduced frequency display periodic or quasi-periodic oscillatory behavior. Among the four acoustic modes, the thermal conductance contributed by the torsional mode is the smallest, and the thermal conductances of other acoustic modes have adjacent values. It is also found that the thermal conductance of the optical mode increases from zero monotonously. Moreover, the total thermal conductance in concavity-shaped quantum structure is lower than that in convexity-shaped quantum structure. These thermal conductance values can be adjusted by changing the structural parameters of the quantum dot.     

Effect of triangular vacancy defect on thermal conductivity and thermal rectification in graphene nanoribbons

We investigate the thermal transport properties of armchair graphene nanoribbons (AGNRs) possessing various sizes of triangular vacancy defect within a temperature range of 200–600 K by using classical molecular dynamics simulation. The results show that the thermal conductivities of the graphene nanoribbons decrease with increasing sizes of triangular vacancy defects in both directions across the whole temperature range tested, and the presence of the defect can decrease the thermal conductivity by more than 40% as the number of removed cluster atoms is increased to 25 (1.56% for vacancy concentration) owing to the effect of phonon–defect scattering. In the meantime, we find the thermal conductivity of defective graphene nanoribbons is insensitive to the temperature change at higher vacancy concentrations. Furthermore, the dependence of temperatures and various sizes of triangular vacancy defect for the thermal rectification ration are also detected. This work implies a possible route to achieve thermal rectifier for 2D materials by defect engineering.     

Well-crystallized zinc oxide quantum dots with narrow size distribution

In this study, pulsed laser ablation, online annealing, and following size classification using a differential mobility analyzer (DMA) were employed to fabricate quantum dots (QDs) of zinc oxide (ZnO). The irregularly shaped ZnO particles were obtained at annealing temperature less than 873 K, which gradually transformed into spherical QDs with increasing the annealing temperature. Finally, ZnO QDs with narrow size distribution having spherical shapes were successfully obtained at temperatures above 1173 K under the DMA classification at a nominal size of 10 nm. TEM observation demonstrated that the ZnO QDs obtained by this process were well-crystallized single crystallites with a wurtzite structure. Further, ZnO QDs with average sizes in the range of 4.8–8.1 nm were successfully fabricated by reducing the specified sizes of DMA. These features of the fabricated ZnO QDs are favorable for investigation of intrinsic quantum size effect in ZnO.     

Tuning of full band gap in anisotropic photonic crystal slabs using a liquid crystal

We analyze the tunability of full band gap in photonic crystal slabs created by square and triangular lattices of air holes in anisotropic tellurium background, considering that the regions above and below the slab are occupied by SiO₂ and the holes are infiltrated with liquid crystals. Using the supercell method based on plane wave expansion, we study the variation of full band gap by changing the optical axis orientation of liquid crystal. Our results demonstrate the existence and remarkable tunability of full band gap in both square and triangular lattices, largest band gap and tunability being obtained for the triangular lattice.     

Entanglement and quantum phase transition in a mixed-spin Heisenberg chain with single-ion anisotropy

We study the ground-state and thermal entanglement in the mixed-spin (S,s)=(1,1/2) Heisenberg chain with single-ion anisotropy D using exact diagonalization of small clusters. In this system, a quantum phase transition is revealed to occur at the value D=0, which is the bifurcation point for the global ground state; that is, when the single-ion anisotropy energy is positive, the ground state is unique, whereas when it is negative, the ground state becomes doubly degenerate and the system has the ferrimagnetic long-range order. Using the negativity as a measure of entanglement, we find that a pronounced dip in this quantity, taking place just at the bifurcation point, serves to signal the quantum phase transition. Moreover, we show that the single-ion anisotropy helps to improve the characteristic temperatures above which the quantum behavior disappears.     

Random walk properties of lattices and correlation factors for diffusion via the vacancy mechanism in crystals

Random walk properties and correlation factors for diffusion via the vacancy mechanism are calculated and compared for various three-dimensional lattices. By applying the theory of random walks on an imperfect lattice, the correlation factor for impurity diffusion is calculated rigorously for the five jump frequency model in the fee lattice.Presented at the Symposium on Random Walks, Gaithersburg, MD, June 1982.     

空位在金刚石近(001)表面扩散的分子动力学模拟

用分子动力学方法模拟了空位在金刚石近(001)表面的扩散过程,研究了温度对空位扩散的影响.结果表明,当温度为1000K左右时,位于近表面第二层上的空位开始向表面运动;当温度在1400—2000K时,空位完全扩散到表面.这与实验结果和其他计算结果符合得很好.同时发现,温度为1400—1800K时,空位的扩散经历了两次迁移运动,其分别对应了均方位移图中的两个极大值.在不施加任何约束的条件下得到了空位的动态扩散路径,空位在金刚石近(001)表面的扩散势垒约为042eV.并探讨了一定温度下空位数目增多及其不同排列 关键词： 金刚石 空位 扩散 分子动力学     

Taking one charge off a two-dimensional Wigner crystal

A planar array of identical charges at vanishing temperature forms a Wigner crystal with hexagonal symmetry. We take off one (reference) charge in a perpendicular direction, hold it fixed, and search for the ground state of the whole system. The planar projection of the reference charge should then evolve from a sixfold coordination (centre of a hexagon) for small distances to a threefold arrangement (centre of a triangle), at large distances d from the plane. The aim of this paper is to describe the corresponding non-trivial lattice transformation. For that purpose, two numerical methods (direct energy minimisation and Monte Carlo simulations), together with an analytical treatment, are presented. Our results indicate that the d = 0 and d → ∞ limiting cases extend for finite values of d from the respective starting points into two sequences of stable states, with intersecting energies at some value d_t; beyond this value the branches continue as metastable states.     

钨酸铅晶体中与氧空位相关的色心研究

采用基于相对论性密度泛函理论的离散变分和嵌入团簇方法计算了PbWO4晶体中与氧空位VO及其相关色心的态密度分布，并运用过渡态方法计算了其激发能.结果表明：VO的存在可以使WO42-基团的禁带宽度明显变小；PbWO4晶体中VO可以产生F+，并且F+的存在可以使晶体引起420nm的吸收，另外PbWO4晶体中VO可能不会产生F心. 关键词： PbWO4晶体 密度泛函 氧空位 态密度分布     

声子晶体中第二能带的回波负折射

文章从理论和实验上研究了二维三角晶格声子晶体第二能带具有回波（backward-wave）效应的负折射现象。Bragg散射将第二能带等频线（equifrequency surface）分成两类，它们分别凹向简约布里渊区（BZ）的K点和Г点，并由此导致了两种不同的回波负折射现象。理论和实验证明，这两类负折射的角度与声波的频率以及入射角的变化关系截然不同，同时在第二能带中，不仅存在回波负折射，还存在回波正折射，这两种折射所具有的回波效应都可以用于通过位相补偿效应来突破衍射极限。上述现象和左手材料中以及声子晶体第一能带中的折射现象是不相同的，揭示了声子晶体，第二能带具有更丰富的物理现象．     

Effect of triangle vacancy on thermal transport in boron nitride nanoribbons

Recently, triangle vacancy in hexagonal boron nitride is observed experimentally. Using nonequilibrium Green’s function method, we investigate thermal transport properties of boron nitride nanoribbons (BNNRs) with a triangle vacancy. The effect of triangle vacancy on the phonon transmission of zigzag-edged BNNRs (Z-BNNRs) is different from that of armchair-edged BNNRs (A-BNNRs). The triangle vacancy induces antiresonant dips in the spectrum of Z-BNNRs. Moreover, the boron-terminated triangle vacancy causes antiresonant zero-transmission dip and the number of the zero-transmission dip increases with the geometrical size of triangle vacancy. For the A-BNNRs with triangle vacancy, except some antiresonant dips, a resonant peak is found in the transmission. The antiresonant and resonant phenomena are explained by analyzing local density of states and local thermal currents. Although the antiresonant dip and the resonant peak are both originated from quasibound states, their distributions of local thermal currents are distinct, which leads to the transport discrepancy. In addition, the thermal conductance of BNNRs decreases linearly with increasing the vacancy size.     

Rashba spin-splitting in narrow gap III–V semiconductor quantum wells

Using Kane's 8-band k·p theory and the envelope function approximation we derive a tight binding Hamiltonian for III–V semiconductor quantum well structures, which accurately models band structure and spin–orbit coupling. By applying a potential difference across the well we have calculated the Rashba spin-splitting in the lowest conduction subband. For identical well widths the Rashba splitting in InSb is shown to be approximately twice that of InAs and, in all cases, passes through a weak maximum with increasing quasimomentum.     

The quantum acoustomagnetoelectric field in a quantum well with a parabolic potential

The acoustomagnetoelectric (AME) field in a quantum well with a parabolic potential (QWPP) has been studied in the presence of an external magnetic field. The analytic expression for the AME field in the QWPP is obtained by using the quantum kinetic equation for the distribution function of electrons interacting with external phonons. The dependence of the AME field on the temperature T of the system, the wavenumber q of the acoustic wave and external magnetic field B for the specific AlAs/GaAs/AlAs is achieved by using a numerical method. The problem is considered for both cases: The weak magnetic field region and the quantized magnetic field region. The results are compared with those for normal bulk semiconductor and superlattices to show the differences, and we use the quantum theory to calculate the AME field in the QWPP.