具有Dzyaloshinskii-Moriya相互作用的XY模型的量子相干性

研究了具有Dzyaloshinskii-Moriya(DM)相互作用的一维横场XY自旋链的量子相变和量子相干性.采用约旦-维格纳变换严格求解了哈密顿量,并描绘了体系的关联函数和相图,相图包含反铁磁相、顺磁相和螺旋相.利用相对熵和Jensen-Shannon熵讨论了XY模型的量子相干性.研究发现,相对熵与Jensen-Shannon熵所表现的行为都可以很好地表征该模型的量子相变.非螺旋相中量子相干性不依赖DM相互作用,而在螺旋相DM相互作用对量子相干性有显著影响.此外,指出了在带有DM相互作用的这一类反射对称破缺体系中关联函数计算的常见问题.     

Ge-Sb-Se硫系玻璃的折射率和热光系数

Ge-Sb-Se硫系玻璃被认为是极佳的红外传输材料和有潜力的非线性光学材料.在光学设计中,玻璃的线性折射率(n)及其热光系数(ζ)是关键技术参数.以预测和调控Ge-Sb-Se玻璃的n和ζ为目的,考察了玻璃的n,ζ,密度(d)和体积膨胀系数(β)与化学参数dSe和拓扑网络结构参数r的内在联系.研究发现,玻璃的n随d的增加而增大;ζ随β的增大而近似线性减小;β随dSe的减小或r的增大而减小;当Ge含量固定时, d随dSe的减小或r的增大而增大,当Sb含量固定时, d在dSe=0时具有最小值.基于实测d和n,拟合获得了Ge, Sb和Se元素在2—12μm波段的摩尔折射度(R_i),分别为R_(Ge)=10.16—10.50 cm~3/mol,RSb=16.71—17.08 cm~3/mol和RSe=11.15—11.21 cm~3/mol,根据d和R_i计算得到的n与实测值的偏差小于1%.基于实测ζ和β,拟合得到了Ge, Sb和Se元素在2—12μm波段的摩尔折射度温度系数(φ_i),分别为φ_(Ge)=21.1—22.6 ppm/K,φ_(Sb)=7.2—8.4 ppm/K和φ_(Se)=90.2—94.2 ppm/K,根据β和φ_i计算得到的ζ与实测值的偏差小于6 ppm/K.     

水泥老化过程中水动态的准弹性中子散射(QENS)谱分析

准弹性中子散射(quasi-elastic neutron scattering, QENS)实验是研究水泥老化过程中水动态的一种新颖的实验方法.本文利用老化时间分别为7, 14和30 d水泥样品的QENS谱实验数据, 通过应用四个高斯项的和的能量分辨函数R(Q, E)代替一个高斯项的能量分辨函数来改进经验扩散模型(empirical diffusion model, EDM), 再进行非线性最小二乘拟合.由此导出水泥样品中水动态的相关物理参数: 不动水数密度A, 自由水指数FWI=B₁/(A+B₁+B₂), 洛伦兹函数的半高宽Γ, 移动水跳跃之间的平均停留时间τ ₀及自扩散系数D_t, 而且可得出更为精准的QENS谱拟合曲线.拟合得到的物理参数可定量描述水泥老化过程中水动态过程, 从而为QENS实验在水泥老化过程中水动态研究的应用提供一种合理实用的谱分析方法.     

二维等离子体并行PIC模拟的性能分析及应用

通过区域分解法实现了二维等离子体粒子模拟程序并行化,并将此程序运行在由16个Pentium Ⅲ 1.6G CPU组成的微机机群上,对其性能进行了测试.结果表明,在计算规模一定的情况下,并行程序的并行效率随计算结点的增加而降低;而在计算节点不变的情况下,并行效率随计算规模的增加而增加,并行计算更适合于计算规模大的物理问题.利用此并行程序计算了等离子体中的束流不稳定性,结果表明,在波动激发的线性增长阶段,等离子体束流激发的Alfv啨n波基本上沿背景磁场方向传播,其波数满足共振条件ω-kV_b=-Ω_i,其中ω和k分别为Alfvén波的频率和波数,V_b为束流的速度,Ω_i为离子的回旋频率.     

电网在三种边攻击方式下的级联失效

研究美国西部电网在三种边攻击方式下级联失效差异性.定义边ij的初始负载为(k_ik_j)^θ,k_i,k_j分别表示节点i和j的度,θ为一可调参数.三种边攻击方式分别为:最小负载边攻击方式(LL)、最大负载边攻击方式(HL)和容量比最小边攻击方式(SPC).通过分析电网的拓扑结构,研究三种攻击方式级联失效差异性.研究表明:HL和LL攻击方式下,受攻击边的范围不随θ而改变,HL的攻击效果随θ的增大而增强,LL的攻击效果随θ的增大而减弱.而SPC法选中的被攻击边随θ变化,当θ取值较小时,SPC攻击边是拓扑结构较特殊的一种最小负载边,随着θ的增大,SPC攻击边趋向于高负载边,因此θ较小时,SPC的攻击效果和LL接近,当θ较大时,SPC的攻击效果和HL接近.     

非金属二元氢化物分子振动固有频率与pKa常数的定量关系

提出了非金属二元氢化物分子振动固有频率的计算原理与方法.将基频和总频作为结构信息指数用于非金属二元氢化物的分子结构与pK_a常数的定量关系研究,结果表明,其相关系数大于0.995,得到的回归方程用于pK_a的计算,计算值与实验值比较,平均绝对误差小于1.82.     

旋转坐标系同核NOE差谱

提出一种测定旋转坐标系NOE差谱的NMR技术.与通常的NOE技术相比,其特点是:应用范围较广,可节省测定时间,NOE信号为纯吸收型,可测定NOE的大小,并且可得到某些谱峰高度重叠,采用通常技术难于测定的有机化合物的NOE谱.     

TiO$lt;sub$gt;2$lt;/sub$gt;纳米管电子结构和光学性质的第一性原理研究

运用基于密度泛函理论的第一性原理方法, 系统研究了小尺寸锐钛矿相(n,0)型TiO₂纳米管(D<16 Å)的几何构型、电子结构和光学性质. 结果表明: 随着管径增大, 体系单位TiO₂分子的形成能降低, 体系趋于稳定; 在管径14 Å左右, (n,0)型TiO₂纳米管会发生一次构型的转变. 能带分析显示, TiO₂纳米管的电子态比较局域化, 小管径下(D<14 Å)其导电性更好; 随着构型的转变, TiO₂纳米管由直接带隙转变为间接带隙, 并且带隙值随着管径的增大而增大, 这是由于π轨道重叠效应的影响大于量子限域效应所导致的结果. 两种效应的竞争, 使得TiO₂纳米管的介电函数虚部ε₂ (ω)谱的峰值位置随管径增大既可能红移也可能蓝移, 管径大于9 Å (即(8, 0)管)之后, TiO₂纳米管的光吸收会出现明显的增强. 关键词： 2纳米管')" href="#">TiO₂纳米管 第一性原理 电子结构 光学性质     

具有分形结构的SiC/SiO2界面的粗糙散射

用结构函数的方法建立了SiC粗糙表面的分形模型,用rms粗糙度Δ,分形维数D,以及相关长度L三个参量来刻画表面高度的自协方差函数,并提出了参数的计算方法.在此分形模型的基础上,能计算出SiC/SiO₂界面对沟道电子的粗糙散射.     

Dynamic behaviors of water contained in calcium-silicate-hydrate gel at different temperatures studied by quasi-elastic neutron scattering spectroscopy

The dynamic behaviors of water contained in calcium-silicate-hydrate(C-S-H) gel with different water content values from 10%to 30%(by weight),are studied by using an empirical diffusion model(EDM) to analyze the experimental data of quasi-elastic neutron scattering(QENS) spectra at measured temperatures ranging from 230 K to 280 K.In the study,the experimental QENS spectra with the whole Q-range are considered.Several important parameters including the bound/immobile water elastic coefficient A,the bound water index BWI,the Lorentzian with a half-width at half-maximum(HWHM) Γ_1(Q) and Γ_2(Q),the self-diffusion coefficients D_(t1) and D_(t2) of water molecules,the average residence times τ_(01)and τ_(02),and the proton mean squared displacement(MSD)(u~2) are obtained.The results show that the QENS spectra can be fitted very well not only for small Q(≤1 A~1) but also for large Q.The bound/immobile water fraction in a C-S-H gel sample can be shown by the fitted BWI.The distinction between bound/immobile and mobile water,which includes confined water and ultra-confined water,can be seen by the fitted MSD.All the MSD tend to be the smallest value below 0.25 A~2(the MSD of bound/immobile water) as the Q increases to 1.9 A~1 no matter what the temperature and water content are.Furthermore,by the abrupt changes of the fitted values of D_(t1),τ_(01),and Γ_1(Q),a crossover temperature at 250 K,namely the liquid-to-crystal-like transition temperature,can be identified for confined water in large gel pores(LGPs) and/or small gel pores(SGPs) contained in the C-S-H gel sample with 30% water content.     

CaBa-铝酸盐玻璃中Cr4+谱线宽度随温度的变化

测量了15~300K温度范围内57.5%Al_1.5O-35%CaO-7.5%BaO玻璃中四价铬的发射光谱.这种材料中铬离子的能级处于Tanabe-Sugano图上弱场范围中,最低的激发态是³T₂,发射谱是一个宽带.按照单频近似理论拟合低温下的光谱,得到³T₂能级的零声子线位置E_zp=8400cm^-1,声子能量tω=320cm^-1,黄昆因子S=358.尽管单频近似能够较好地描述低温下的线形,发射光谱宽度随温度的变化却与单频近似理论的结果不符.讨论了这种差别的原因,认为可能的解释是与激发态耦合的声子能量大于与基态耦合的声子能量.     

Theoretical studies of spin-Hamiltonian parameters for Ni ions in CsMgX3 (X=Cl, Br, I) crystals from the two-mechanism model

In this paper, the high-order perturbation formulas of spin-Hamiltonian (SH) parameters (g factors g, g and zero-field splitting D), including both the crystal-field (CF) and for the first time charge-transfer (CT) mechanisms, are established for 3d⁸ ions in trigonal octahedral clusters. By using these formulas, the SH parameters of Ni²⁺ ions in CsMgX₃ (X=Cl, Br, I) crystals are calculated. The results are consistent with the experimental values. The calculations suggest that the sign of Q^CT (Q=Δg, Δg or D, where the g-shift Δg_i=g_i−g_e, g_e≈2.0023 is the value of free-electron) due to CT mechanism is the same as that of the corresponding Q^CF due to CF mechanism, and the relative importance of CT mechanism (characterized by Q^CT/Q^CF) increases with the increasing atomic number of ligand X. So, for the 3dⁿ ML_m clusters with ligand having large atomic number, the reasonable theoretical explanations of all SH parameters should take both CF and CT mechanisms into account. The defect structure of (NiX₆)⁴⁻ impurity centers in CsMgX₃:Ni²⁺ crystals is also considered in our model.     

稠苯芳杂环及其烷基质子化学位移的计算

本文提出了予测稠苯芳杂环及其烷基链上质子化学位移的计算方法。 将稠苯芳杂环化合物用凯库勒式表示,计算式为为需考虑的苯环内的乙烯基效应。σ_mi,ci为各苯环的环流效应。σ_1,Hc为各芳杂环的屏蔽效应,对杂环上质子它就是该单独芳杂环上相应质子的δ值,对苯环上质子要将它分解为各结构因素的效应,即:σ_1,He=(1/2)^d-1δ_x=y(或σ_z)+σ_c-c·σ_m,H. σ_x-y与σ_z为杂原子或其基团的屏蔽效应,σ_c=c为存在于芳杂环中的乙烯基的效应,σ_m,Hc为芳杂环的环流效应,d为对不同质子所考虑的键数。有取代基时需考虑取代基的效应。计算环上烷基质子的公式为:δ=σ_p,CH3+ασ_c,CH3+βσ_t,CH3+σ_l,G σ_l,G为稠苯芳杂环基的某级效应。     

Proper In deposition amount for on-demand epitaxy of InAs/GaAs single quantum dots

The test-QD in-situ annealing method could surmount the critical nucleation condition of InAs/GaAs single quantum dots(SQDs) to raise the growth repeatability.Here,through many growth tests on rotating substrates,we develop a proper In deposition amount(θ) for SQD growth,according to the measured critical θ for test QD nucleation(θ_c).The proper ratio θ/θ_c,with a large tolerance of the variation of the real substrate temperature(T_(sub)),is 0.964-0.971 at the edge and 0.989 but 0.996 in the center of a 1/4-piece semi-insulating wafer,and around 0.9709 but 0.9714 in the center of a 1/4-piece N~+ wafer as shown in the evolution of QD size and density as θ/θ_c varies.Bright SQDs with spectral lines at 905 nm-935 nm nucleate at the edge and correlate with individual 7 nm-8 nm-height QDs in atomic force microscopy,among dense 1 nm-5 nm-height small QDs with a strong spectral profile around 860 nm-880 nm.The higher T_(sub) in the center forms diluter,taller and uniform QDs,and very dilute SQDs for a proper θ/θ_c:only one 7-nm-height SQD in25 μm~2.On a 2-inch(1 inch = 2.54 cm) semi-insulating wafer,by using θ/θ_c = 0.961,SQDs nucleate in a circle in 22%of the whole area.More SQDs will form in the broad high-T_(sub) region in the center by using a proper θ/θ_c.     

Steered coherence and entanglement in the Heisenberg XX chain under twisted boundary conditions

We study steered coherence(SC) and entanglement in a three-spin Heisenberg XX model under twisted boundary conditions and show that their strengths can be significantly enhanced by tuning the twist angle. The optimal twist angle θ_(opt) for achieving the maximum l_1 norm of SC is π in the region of weak field B and decreases gradually from π to 0 when B increases after a critical value, while for the relative entropy of SC, θ_(opt) equals π in the weak field region and 0 otherwise.The entanglement and the critical temperature above which the entanglement vanishes can also be significantly enhanced by tuning the twist angle from 0 to π.     

Transport in solid oxide porous electrodes: Effect of gas diffusion

We extend our previous treatment of a mixed ionic electronic conductor membrane, consisting of a porous cathode and anode separated by a thin non-porous layer, to the case where mass transport of molecules in the porous electrodes can be the rate-limiting step. The linearized transport equations for the ion-hole pairs in the solid and of the gas molecules in the pores are characterized by the length scales L_P = √L_d(1 − φ)/Sτ_s and L_g = 2L_p√[τ_sφ/τ(1 − φ)][D_gc_g/D_IEc_i] respectively, where L_d = D_IE/K is the length scale that determines the transition from diffusion limited to surface exchange limited transport in the non-porous electrodes, K is the surface exchange coefficient, D_IE and D_g are the diffusion coefficients of the ion-hole pairs and of the molecules, c_i and c_g are the concentrations of the ions and molecules, S is the pore surface area per unit volume, φ the porosity and τ_s and τ the tortuosities of the solid and pore phases respectively. When L_g L_p, which is the case treated previously, the rate-limiting step in the transport is ionic diffusion and surface exchange. Enhancements in oxygen ion current of two orders in magnitude, over non-porous electrodes, are in principle achievable with porous perovskite MIEC having surface area s = 10⁶ cm⁻¹. When L_g L_p the rate-limiting step is mass transport in the pores and the enhancement in ion current is substantially reduced.     

SeN_2自由基解析势能函数的耦合簇理论研究

利用单双迭代耦合簇理论CCSD结合相关一致四重基组cc-pVQZ对SeN2基态的平衡结构和谐振频率进行了优化计算.计算结果表明:基态SeN2自由基分子稳定态为C2v构型,基态电子组态为X1A1,平衡核间距RSe-N=0.1691 nm,RN-N=0.1970 nm,αN-Se-N=71.289?,离解能De=4.78 eV.基态简正振动频率分别为:ν1=326.9288 cm-1,ν2=808.0161 cm-1以及ν3=948.3430 cm-1.对SeN基态和N2基态采用上述相同方法进行几何构型与谐振频率的计算并进行单点能扫描,使用Murrell-Sorbie函数进行最小二乘拟合得到其势能函数和光谱常数,通过和其他理论值以及实验值做比较,显示本文的计算工作达到了很高的精度.应用多体项展式理论导出了基态SeN2的全空间解析势能函数,其势能函数等值势能图准确再现了SeN2分子的结构特征和能量变化.     

Understanding DsJ(2317)

We analyze the hadronic and radiative decay modes of the recently observed D_sJ(2317) meson, in the hypothesis that it can be identified with the scalar state of spectrum (D_s0). The method is based on heavy quark symmetries and vector meson dominance ansatz. We find that the hadronic isospin violating mode D_s0→D_sπ⁰ is enhanced with respect to the radiative mode D_s0→D_s^*γ. The estimated width of the meson is Γ(D_s0)7 keV.     

~6Li原子跃迁频率和超精细分裂的精密测量

本文实现了可用于锂原子频率精密测量的冷原子系统,获得了大数目的原子样品;利用西西弗斯冷却和速度选择相干布居俘获实现了~6Li的冷原子的灰色黏胶冷却,原子的温度被冷却到多普勒冷却极限以下,达到50μK;利用光学频率梳,实验上测量了D1线的跃迁频率和超精细分裂,测量结果和理论计算相接近,可以和目前最精确的测量相比较.这些测量为进一步的轻质量原子频率的精密测量、α常数以及核半径的精确标定打下了基础.     

Critical behavior of transverse and longitudinal ac susceptibilities in a random anisotropy magnet a-Dy16Fe84

We have investigated critical lines in the H-T plane in a random anisotropy magnet (RAM) a-Dy₁₆Fe₈₄ with a small effective ratio of the anisotropy (D) to the exchange constant (J) by means of ac susceptibility (χ) in static fields H parallel and perpendicular to the ac field. We found that the transverse χ exhibits an anomaly along the irreversible line H(T_f) determined by previous magnetization measurements, while the longitudinal χ does so along a characteristic line H(T_i) in a lower temperature region. Above H(T_f) we also found an extra characteristic line H(T_c). The lines were almost independent of the measured frequency. Both the present results and previous magnetization results suggest that an equilibrium phase transition occurs, and the critical lines analogous to those in Heisenberg spin glasses are present in a weak RAM.