应变纤锌矿ZnO/Mg_xZn_(1-x)O盘形量子点中的离子施主束缚激子态（英文）

在有效质量近似下,计算了盘形量子点中离子施主束缚激子的结合能、光跃迁能、振子强度及辐射寿命.设盘形量子点由有限长的柱形ZnO材料组成,四周被MgxZn1-xO包围,离子施主局域在盘轴.考虑了由于自发极化和压电极化引起的内建电场效应,并在有限深约束势下采用合适的变分波函数进行.计算结果表明,量子盘结构参数(盘高度及垒中Mg组分)和离子施主的位置对离子施主束缚激子的结合能、光跃迁能、振子强度及辐射寿命有强烈的影响.随着盘高度的增加,结合能、光跃迁能和振子强度减小,而辐射寿命增加.对含Mg量较高的盘形量子点,盘高度对结合能、光跃迁能、振子强度及辐射寿命的影响更显著.当施主杂质位于量子点的左界面附近时结合能(光跃迁能)有极大(极小)值,而当施主杂质位于量子点的右界面附近时结合能(光跃迁能)有极小(极大)值.     

应变纤锌矿ZnO/Mg_xZn_(1-x)O柱形量子点中离子受主束缚激子的光学性质

在有效质量近似下,考虑内建电场效应,采用变分法详细研究了受限于纤锌矿Mg_xZn_(1-x)O/ZnO/Mg_xZn_(1-x)O圆柱形应变量子点中离子受主束缚激子(A~-,X)的带间光跃迁吸收系数随量子点尺寸、Mg含量和离子受主杂质中心位置的变化情况,并和离子施主束缚激子(D~+,X)及自由激子进行了比较.结果表明:随着量子点尺寸的减小,(A~-,X)的光跃迁吸收强度增强,吸收曲线向高能方向移动,出现蓝移现象.随着Mg含量增加,(A~-,X)的光跃迁吸收曲线蓝移,且吸收强度减弱.随着离子受主杂质从量子点的左界面沿材料生长方向移至量子点的右界面,光跃迁吸收曲线向低能方向移动,出现红移现象.此外,与离子施主束缚激子(D~+,X)相比,随着沿材料生长方向掺入杂质位置的变化,光跃迁吸收曲线移动的方向相反.但不管是掺入离子受主杂质还是离子施主杂质,当离子杂质从量子点的左异质界面沿材料生长方向移至右异质界面时,光跃迁吸收峰的移动量大致相同.     

球形量子点的三阶极化率

在理论上计算了球形量子点激子基态能级和偶极跃迁振子强度,分析了量子点激子的三阶极化率.结果表明:在激子强受限的情况下,量子点半径越小三阶极化率越大;在激子弱受限的情况下,量子点半径的增大,三阶极化率越大.     

闪锌矿GaN/AlGaN量子点中激子态及光学性质的研究

在有效质量近似的框架下,运用变分方法研究闪锌矿GaN/AlGaN量子点中的激子态及相关光学性质,探讨电子与空穴在量子点中的三维空间受限和有限势效应.数值计算结果显示,当量子点的尺寸增加时, 量子尺寸效应对电子和空穴的影响减弱,基态激子结合能和带间光跃迁能也都降低;而当该量子点中垒层AlGaN中 Al含量增加时,提高了量子点对电子和空穴的束缚作用, 同时基态激子结合能和带间光跃迁能都增加.数值的理论结果与相关实验测量结果一致.     

应变纤锌矿GaN/AlxGa1-xN柱形量子点中类氢施主杂质态结合能的压力效应

考虑应变,在有效质量、有限高势垒近似下,变分研究了纤锌矿GaN/AlxGa1 -xN柱形量子点中类氢施主杂质态结合能随流体静压力、杂质位置及量子点结构参数(量子点高度、半径、Al含量)的变化关系.结果表明,类氢施主杂质态结合能随流体静压力增大而增大,且在量子点尺寸较小时,流体静压力对杂质态结合能的影响更为显著.受流体静压力的影响,杂质态结合能随量子点高度、半径的增加而单调减少,且变化趋势加剧;随Al含量增加而增大的趋势变缓.无论是否施加流体静压力,随着类氢施主杂质从量子点左界面沿材料生长方向移至右界面,杂质态结合能在量子点的右半部分存在一极大值.流体静压力使得极大值点向量子点中心偏移.     

磁场和量子点尺寸对激子性质的影响

在In_0.6Ga_0.4As/GaAs量子点中,采用一维等效势模型和有限差分法理论计算了激子态的性质,得到了激子跃迁能和束缚能随磁场、横向束缚强度以及量子点尺寸的变化关系.结果表明:加入磁场后,Zeeman效应使得激子的能级简并度解除,激子的基态跃迁能与实验符合得很好;横向束缚强度或磁场强度的增加使得激子的束缚增强;量子点的尺寸对激子的束缚产生重要的影响;通过电子-空穴间平均距离以及激子体系波函数分布图像分析了其产生的物理机制.     

闪锌矿GaN量子点中类氢杂质态的束缚能

在有效质量近似下,用变分法研究了闪锌矿GaN/AlxGa1-xN单量子点中的类氢杂质态。结果表明量子点中的杂质位置和量子点结构参数（量子点高度H、半径R及Al含量x）对施主束缚能有很大的影响。当杂质位于量子点中心时,施主束缚能 有最大值。此外,施主束缚能 随着量子点高度H（半径 ）的增大而减小,随着量子点中Al含量x的增大而增大。     

应变纤锌矿GaN/AlxGa1-xN柱形量子点中类氢施主杂质态结合能的压力效应

考虑应变,在有效质量、有限高势垒近似下,变分研究了纤锌矿GaN/AlxGa1-xN柱形量子点中类氢施主杂质态结合能随流体静压力、杂质位置及量子点结构参数(量子点高度、半径、Al含量)的变化关系．结果表明,类氢施主杂质态结合能随流体静压力增大而增大,且在量子点尺寸较小时,流体静压力对杂质态结合能的影响更为显著．受流体静压力的影响,杂质态结合能随量子点高度、半径的增加而单调减少,且变化趋势加剧;随Al含量增加而增大的趋势变缓．无论是否施加流体静压力,随着类氢施主杂质从量子点左界面沿材料生长方向移至右界面,杂质态结合能在量子点的右半部分存在一极大值．流体静压力使得极大值点向量子点中心偏移．     

外加磁场下抛物型量子线中的带电激子

在一维等效模型下采用有效差分法对抛物型量子阱线中带电激子的束缚能进行了计算,分析了约束势以及磁场对带电激子束缚能的影响,并对带正电激子(X⁺)和带负电激子(X^-)的情况进行了比较.结果表明:电子和空穴的振子强度对带电激子的稳定性有重要影响,X⁺的束缚能不总是比X^-的大,随着空穴振子强度的增加束缚能的函数曲线将会出现交叉,这同实验得到的结果符合;磁场的存在会增加粒子间的束缚,并且磁场对束缚能的影响同振子强度大小有关. 关键词： 带电激子 量子线 束缚能 磁场     

应变纤锌矿GaN/AlχGa1-χN柱形量子点中类氢施主杂质态结合能的压力效应

考虑应变,在有效质量、有限高势垒近似下,变分研究了纤锌矿GaN/Al_xGa_1-xN柱形量子点中类氢施主杂质态结合能随流体静压力、杂质位置及量子点结构参数（量子点高度、半径、Al含量）的变化关系.结果表明,类氢施主杂质态结合能随流体静压力增大而增大,且在量子点尺寸较小时,流体静压力对杂质态结合能的影响更为显著.受流体静压力的影响,杂质态结合能随量子点高度、半径的增加而单调减少,且变化趋势加剧;随A1含量增加而增大的趋势变缓.无论是否施加流体静压力,随着类氢施主杂质从量子点左界面沿材料生长方向移至右界面,杂质态结合能在量子点的右半部分存在一极大值.流体静压力使得极大值点向量子点中心偏移.     

Systematic dependence of SFE*B(E2)↑ and ROTE*B(E2)↑on N_pN_n in the framework of shape fluctuation model

A systematic dependence of shape fluctuation energy product SFE * B(E2)↑ and rotational energy product ROTE * B(E2)↑ on the valence nucleon product Np Nn is carried out in the Z = 50-82,N = 82-126 major shell space.For the shape transitional nuclei,the product SFE*B(E2)↑ drops to zero and becomes negative,indicating direct dependence on N_pN_n.A relative rise,on the other hand,is observed in the product ROTE*B(E2) ↑plotted against N_pN_n for all the nuclei in Z = 50-82 and N = 82-126.In the N 104 region,large positive values of the product SFE * B(E2) ↑ are observed for the Pt nucleus,which indicates sphericity.A systematic study of the product SFE * B(E2)↑ and ROTE * B(E2) ↑ with atomic number Z is also discussed.The products SFE * B(E2) ↑and ROTE * B(E2) ↑ vary sharply with Z for the N = 88 isotones.We discuss here for the first time the correlation between SFE * B(E2) ↑ and ROTE * B(E2) ↑ with valence nucleon product N_pN_n.     

Spin--orbit ab initio curves of 80Se2+ ion and theassignment of photoelectron spectra of 80Se2 molecule

This paper carries out ab initio calculations to study the ^80Se2（X^3Σg^-） state and ^80Se2^＋（X^2Πg）, ^80Se2^＋（a^4Πg） states by using completed active space self-consistent field and multi-reference second order perturbation theory. The electronic curves of these states including spin-orbit coupling are calculated, and then the spectroscopic parameters are obtained. The photoelectron spectra of ^80Se2 molecule in gas phase are assigned according to Franck-Condon analysis based on calculated potential energy curves. The ionization energies of ^80Se2 molecule are determined by the present calculation.     

Ab initio calculation of accurate dissociation energy, potential energy curve and dipole moment function for the A1∑ + state 7LiH molecule

The reasonable dissociation limit of the A¹∑⁺ state $^{7}$LiH molecule is obtained. The accurate dissociation energy and the equilibrium geometry of this state are calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space for the first time. The whole potential energy curve and the dipole moment function for theA¹∑⁺ state are calculated over a wide internuclear separation range from about 0.1 to 1.4\,nm. The calculated equilibrium geometry and dissociation energy of this potential energy curve are of R_{\e}=0.2487\,nm and D_{\e}=1.064\,eV, respectively. The unusual negative values of the anharmonicity constant and the vibration-rotational coupling constant are of \textit{\omega }_{\e}\textit{\chi }_{\e}=--4.7158cm^{ - 1} and \textit{\alpha }_{\e}=--0.08649cm^{ -1}, respectively. The vertical excitation energy from the ground to the A¹∑⁺ state is calculated and the value is of 3.613\,eV at 0.15875nm (the equilibrium position of the ground state). The highly anomalous shape of this potential energy curve, which is exceptionally flat over a wide radial range around the equilibrium position, is discussed in detail. The harmonic frequency value of 502.47cm¹ about this state is approximately estimated. Careful comparison of the theoretical determinations with those obtained by previous theories about the A¹∑⁺ state dissociation energy clearly shows that the present calculations are much closer to the experiments than previous theories, thus represents an improvement.     

Effect of neutron-irradiation on optical properties of SiO2-Na2O-MgO-Al2O3 glasses

Silica based glasses are used as nuclear shielding materials. The effect of radiation on these glasses varies as per the constituents used in these glasses. Glasses of different composition of SiO₂-Na₂OMgO-Al₂O₃ were made by melt casting techniques. These glasses were irradiated with neutrons of different fluences. Optical absorption measurements of neutron-irradiated silica based glasses were performed at room temperature (RT) to detect and characterize the induced radiation damage in these materials. The absorption band found for neutron-irradiated glasses are induced by hole type color centers related to non-bridging oxygen ions (NBO) located in different surroundings of glass matrix. Decrease in the transmittance indicates the formation of color-center defects. Values for band gap energy and the width of the energy tail above the mobility gap have been measured before and after irradiation. The band gap energy has been found to decrease with increasing fluence while the Urbach energy shows an increase. The effects of the composition of the glasses on these parameters have been discussed in detail in this paper.      

多参考组态相互作用方法计算研究XOn(X=S,Cl；n=0,±1)的解析势能函数和光谱常数

采用从头计算的多参考组态相互作用方法和含扩散基的3个基组aug-cc-PVXZ (X=D,T,Q) 计算了SO和ClO分子及其分子离子的势能曲线，确定了平衡几何结构、离解能，并采用Feller拟合递推方法得到了基函数为无穷大计算水平值. 确定了SO^－，ClO⁺，ClO^-分子离子的基态. 通过Murrell-Sorbie势能函数和最小二乘法拟合得到了解析势能函数. 基于所得的势能函数，通过解核运动的薛定谔方程得到振 关键词： 多参考组态相互作用 势能曲线 解析势能函数 光谱常数     

Hydrogenic impurity states in zinc-blende InxGa1−xN/GaN in cylindrical quantum well wires

Within the framework of effective-mass approximation, the binding energy of a hydrogenic donor impurity in zinc-blende (ZB) In_xGa_1−x  N/GaN cylindrical quantum well wires (CQWWs) is investigated using variational procedures. Numerical results show that the ground-state donor binding energy _Eb$E_b$ is highly dependent on the impurity position and the CQWWs structure parameters. The donor binding energy for a shallow donor impurity located at the center of the CQWWs is the largest. As the impurity position changes from the center of the wire to its edge, the donor binding energy gets smaller. Also, we have found that In concentration is a very important value to tailor the system, since the binding energies close to binding energy maxima are strongly dependent on In content.     

Luminescence properties of LiPrxCe1−xP4O12

LiPr_1−xCe_xP₄O₁₂ (x=0, 0.002, 0.02; 0.1) powder samples were prepared using the melt solution technique. Luminescent parameters of LiPr_1−xCe_xP₄O₁₂ phosphors have been investigated under ultraviolet-vacuum ultraviolet (3-12 eV) synchrotron radiation and X-rays excitation at room and near liquid He temperatures. Excitation luminescence spectra of Ce³⁺ emission, luminescent spectra and decay curves from the lower excited state levels of the 4f¹5d¹ and 5d¹ electronic configuration of the Pr³⁺ and Ce³⁺, respectively, clearly indicate energy transfer from Pr³⁺ to Ce³⁺. Energy migration proceeds via the Pr-sublattice followed by nonradiation transfer from Pr³⁺ to Ce³⁺ ions.     

Comparative analysis of energy-level splitting of Pr3＋ doped in LiYF4 and LiBiF4 crystals： a complete energy matrix calculation

Based on the combination of Racah's group-theoretical consideration with Slater's wavefunction, a 91 × 91 complete energy matrix is established in tetragonal ligand field D_2d for Pr³⁺ ion. Thus, the Stark energy-levels of Pr³⁺ ions doped separately in LiYF₄ and LiBiF₄ crystals are calculated, and our calculations imply that the complete energy matrix method can be used as an effective tool to calculate the energy-levels of the systems doped by rare earth ions. Besides, the influence of Pr³⁺ on energy-level splitting is investigated, and the similarities and the differences between the two doped crystals are demonstrated in detail by comparing their several pairs of curves and crystal field strength quantities. We see that the energy splitting patterns are similar and the crystal field interaction of LiYF₄:Pr³⁺ is stronger than that of LiBiF₄:Pr³⁺.     

Ce3+, Mn2+共掺的Ca4Y6 (SiO4)6F2的发光性质和能量传递

采用高温固相法制备了Ca_4-xY_5.95 (SiO₄)₆F₂:0.05Ce³⁺, _xMn^{2 +}系列荧光粉,并对其发光性质以及Ce³⁺, Mn^{2 +}在Ca₄Y₆ (SiO₄)₆F₂ (CYSF)基质中的能量传递过程进行了研究.相结构研究表明: CYSF属于一种基于磷灰石结构的类质同象化合物.CYSF: 0.05Ce³⁺, _xMn²⁺荧光粉在200–373 nm为宽带激发光谱,Ce³⁺和Mn²⁺在408 nm和602 nm的发射峰分别由Ce³⁺的5d→4f的跃迁和Mn²⁺的⁴T₁ (⁴G)→ ⁶A₁ (⁶S)的跃迁产生.光谱重叠现象以及荧光寿命测试结果证明了Ce³⁺对Mn²⁺具有敏化作用,能级结构分析进一步证实该体系中存在Ce³⁺→Mn²⁺的能量传递过程,可有效地将Ce³⁺的蓝光转换为红橙光. 关键词： 磷灰石 发光性质 能量传递     

Effective activation energy Ue(T,J,H) in textured Bi1.84Pb0.4Sr2Ca2Cu3Oy silver-clamped thick films

We have measured the resistivity of textured Bi_1.84Pb_0.4Sr₂Ca₂Cu₃O_y silver-clamped thick films as a function of temperature, current density ranging from 10 to 1×10³ A/cm² and magnetic field up to 0.3 T. We find that the effective activation energy U_e follows U_e(T,J,H)=U₀(1−T/T_p)^mln(J_c0/J)H⁻ with m=1.75 for Hab-plane and 2.5 for Hc-axis and =0.76 for Hab and 0.97 for Hc, for the current density regime above 100 A/cm², where T_p is a function of applied magnetic field and current density. This result suggests the effective activation energy U_e be correlated with the temperature, current density and magnetic field. The possible dissipative mechanisms responsible for the temperature, current density and magnetic field dependence of the effective activation energy are discussed.