反应物NO的振动激发对反应C(3P)+NO(X2Π)→CO(X1Σ+)+N(2D)立体动力学性质的影响

采用准经典轨线方法研究碰撞能为0.23 eV时,反应物分子NO在不同初始振动态(v=0～3)下发生在两个电子态(2A″和2A′)势能面上反应C(3P)+NO(X2Π)→CO(X1Σ+)+N(2D)的立体动力学性质.计算反应产物的转动角动量矢量分布(P(θr)和P(?r))以及微分散射截面(P00(ωt),(P)20(ω...     

一类演化方程的高稳定性的差分格式

考虑一类演化方程u_t=au∂_2k+1(其中a是常数,u∂_2k+1=∂^2k+1u/∂x^2k+1,k=1,2……)的有限差分解法。构造了两类具有高稳定性的显式差分格式。并用引入耗散项的方法建立了两类半显式差分格式,它们是无条件稳定的且可显式地进行计算。     

Dynamical properties of the Haldane chain with bond disorder

By using Lanczos exact diagonalization and quantum Monte Carlo combined with stochastic analytic continuation, we study the dynamical properties of the S = 1 antiferromagnetic Heisenberg chain with different strengths of bond disorder. In the weak disorder region, we find weakly coupled bonds which can induce additional low-energy excitation below the one-magnon mode. As the disorder increases, the average Haldane gap closes at δ_∆ ~ 0.5 with more and more low-energy excitations coming out. After the critical disorder strength δ_c ~ 1, the system reaches a random-singlet phase with prominent sharp peak at ω = 0 and broad continuum at ω > 0 of the dynamic spin structure factor. In addition, we analyze the distribution of random spin domains and numerically find three kinds of domains hosting effective spin-1/2 quanta or spin-1 sites in between. These “spins” can form the weakly coupled longrange singlets due to quantum fluctuation which contribute to the sharp peak at ω = 0.     

Effects of the initial perturbations on the Rayleigh–Taylor–Kelvin–Helmholtz instability system

The effects of initial perturbations on the Rayleigh–Taylor instability (RTI), Kelvin–Helmholtz instability (KHI), and the coupled Rayleigh–Taylor–Kelvin–Helmholtz instability (RTKHI) systems are investigated using a multiple-relaxation-time discrete Boltzmann model. Six different perturbation interfaces are designed to study the effects of the initial perturbations on the instability systems. It is found that the initial perturbation has a significant influence on the evolution of RTI. The sharper the interface, the faster the growth of bubble or spike. While the influence of initial interface shape on KHI evolution can be ignored. Based on the mean heat flux strength D_3,1, the effects of initial interfaces on the coupled RTKHI are examined in detail. The research is focused on two aspects: (i) the main mechanism in the early stage of the RTKHI, (ii) the transition point from KHI-like to RTI-like for the case where the KHI dominates at earlier time and the RTI dominates at later time. It is found that the early main mechanism is related to the shape of the initial interface, which is represented by both the bilateral contact angle θ₁ and the middle contact angle θ₂. The increase of θ₁ and the decrease of θ₂ have opposite effects on the critical velocity. When θ₂ remains roughly unchanged at 90 degrees, if θ₁ is greater than 90 degrees (such as the parabolic interface), the critical shear velocity increases with the increase of θ₁, and the ellipse perturbation is its limiting case; If θ₁ is less than 90 degrees (such as the inverted parabolic and the inverted ellipse disturbances), the critical shear velocities are basically the same, which is less than that of the sinusoidal and sawtooth disturbances. The influence of inverted parabolic and inverted ellipse perturbations on the transition point of the RTKHI system is greater than that of other interfaces: (i) For the same amplitude, the smaller the contact angle θ₁, the later the transition point appears; (ii) For the same interface morphology, the disturbance amplitude increases, resulting in a shorter duration of the linear growth stage, so the transition point is greatly advanced.     

非共振圆偏振光作用下单层二硫化钼电子结构及其自旋/谷输运性质

基于紧束缚近似下的低能有效哈密顿模型和久保线性响应理论,研究了外部非共振圆偏振光作用下单层二硫化钼(MoS_2)电子结构及其自旋/谷输运性质.研究结果表明:单层MoS_2布里渊区K谷和K′谷附近自旋依赖子带间的能隙随着非共振右旋圆偏振光引起的有效耦合能分别线性增大和先减小后增大,随着非共振左旋圆偏振光引起的有效耦合能分别先减小后增大和线性增大,实现了系统能带结构有趣的半导体-半金属-半导体转变.此外,单层MoS_2在外部非共振圆偏振光作用下,呈现有趣的量子化横向霍尔电导和自旋/谷霍尔电导,自旋极化率在非共振右/左旋圆偏振光有效耦合能±0.79 eV附近达到最大并发生由正到负或由负到正的急剧转变,谷极化率随着非共振圆偏振光有效耦合能先增大后减小并在其绝对值0.79-0.87 eV范围内达到100%.因而,可以利用外部非共振圆偏振光将单层MoS_2调制成自旋/谷以及光电特性优异的新带隙材料.     

虚阴极产生微波的一些基本特性

用Vlasov-Poisson方程对相对论电子束在单板、双板间的传播过程进行了数值模拟,给出了单板模型空间电荷积累最大的位置,不同位置上的电流J、电子数密度n、电场E的振荡频率随入射电子数密度n₀、入射速度v₀的变化关系,双板模型空间电荷积累最大的位置,J、n、E的振荡频率随入射流J₀及两板间距离的变化关系。虚阴极位置的数值结果与稳态理论给出的结果相近,它的振荡频率符合经验公式(1~√2π)ω_peb。单板时入射电子数密度按速度服从高斯分布,能散△E_n/E_n < 10%时的数值结果给出与单能情况基本相同的结论。     

基于拉曼频移的白宝石压腔无压标系统高温高压实验标定

在高压实验科学中, 各类宝石压腔是最为常见的高压设备之一, 其样品腔中压力的精确标定是实验的关键. 目前, 人们主要通过加入红宝石等压标物质来进行定压, 但压标物质的加入会增加实验的装样难度, 改变样品腔中的物理化学环境, 甚至直接与实验样品发生反应, 从而对实验结果产生影响. 在0–6.3 GPa和300–573 K下, 利用共聚焦拉曼显微镜, 根据白宝石压砧砧面的ν₁₂ 拉曼频移与温度和压力的变化关系, 建立了一套适用于高温高压水热体系的无压标白宝石压腔系统. 实验结果表明: 白宝石砧面的ν₁₂ 峰随着压力的升高发生线性蓝移, 而随着温度升高则发生线性红移, 且温度和压力对拉曼频移的影响存在耦合效应. 利用本实验结果, 可在高温高压下根据白宝石砧面的拉曼频移计算出样品腔的压力P=(Δλ-0.01913×ΔT)/(1.9158-0.00105×ΔT), 在物理学、材料学和地球科学等领域具有重要应用.     

Infrared fluorescence from exciting the v1 and v8 modes of CF2Cl2 with a TEA CO2 laser

Infrared fluorescence from CF₂Cl₂ molecules excited with a TEA CO₂ laser below dissociation threshold, is time resolved with a HgCdTe detector without spectral resolution in the range 1100-700 cm^-1. The signal fits well to a sum of three exponentials, which are interpreted as a bulk vibration-vibration (V-V) energy transfer between the fraction of highly excited and non-excited molecules in the irradiated volume, vibro-translation (V-T) deactivation and diffusional heat and mass transport to the surrounding. The measured V-V and V-T rates increase with vibrational excitation and the V-T deactivation is independent on the observed modes (v₁/v₆ or v₈) if v₈ or v₁ are excited respectively.     

Valley-polarized quantum anomalous Hall effect in van der Waals heterostructures based on monolayer jacutingaite family materials

We numerically study the general valley polarization and anomalous Hall effect in van der Waals (vdW) heterostructures based on monolayer jacutingaite family materials Pt₂AX₃ (A = Hg, Cd, Zn; X = S, Se, Te). We perform a systematic study on the atomic, electronic, and topological properties of vdW heterostructures composed of monolayer Pt₂AX₃ and two-dimensional ferromagnetic insulators. We show that four kinds of vdW heterostructures exhibit valley-polarized quantum anomalous Hall phase, i.e., Pt₂HgS₃/NiBr₂, Pt₂HgSe₃/CoBr₂, Pt₂HgSe₃/NiBr₂, and Pt₂ZnS₃/CoBr₂, with a maximum valley splitting of 134.2 meV in Pt₂HgSe₃/NiBr₂ and sizable global band gap of 58.8 meV in Pt₂HgS₃/NiBr₂. Our findings demonstrate an ideal platform to implement applications on topological valleytronics.     

准周期层状铁磁超晶格的实空间重整化群方法

本文用实空间重整化群方法讨论了准周期层状铁磁超晶格的磁自旋波,用Reduce语言推导了decimation变换公式,从而求得了局域格林函数、局域态密度和约化磁矩。发现局域态密度的带宽和约化磁矩与最近邻相互作用J₁、J₂及格点自旋s_a、s_b密切相关。     

Quenching of spin fluctuations by high magnetic fields

The quenching of spin fluctuations by magnetic fields has been observed in heat capacity and electrical resistivity measurements at low temperatures for a series of highly exchange enhanced magnetic materials. These include: the weak itinerant electron ferromagnets Sc₃In, Zr_1−xHf_xZn₂ (0 x 0.2) and Ni₃Al; the strong Pauli paramagnets RCo₂ (R = Sc, Y and Lu), TiBe₂ and Pd_1−xNi_x (0 x 0.01); and the heavy fermion systems CeSn₃, CeSi_x (x ≈ 1.85) an d UAl₂. The reported quenching of spin fluctuations in scandium and palladium by magnetic fields is reviewed, and it appears that the initial observations and conclusions are incorrect, and that fields greater than 10 and 40 T, respectively, will be necessary to quench spin fluctuations in these metals. The behaviors of these spin fluctuators have been grouped into six classes.     

Velocity modulation of electron transport through a ferromagnetic silicene junction

We address velocity-modulation control of electron wave propagation in a normal/ferromagnetic/normal silicene junc tion with local variation of Fermi velocity, where the properties of charge, valley, and spin transport through the junction ar investigated. By matching the wavefunctions at the normal-ferromagnetic interfaces, it is demonstrated that the variation of Fermi velocity in a small range can largely enhance the total conductance while keeping the current nearly fully valley and spin-polarized. Further, the variation of Fermi velocity in ferromagnetic silicene has significant influence on the valley and spin polarization, especially in the low-energy regime. It may drastically reduce the high polarizations, which can b realized by adjusting the local application of a gate voltage and exchange field on the junction.     

Entangled chimeras in nonlocally coupled bicomponent phase oscillators: From synchronous to asynchronous chimeras

Chimera states, a symmetry-breaking spatiotemporal pattern in nonlocally coupled identical dynamical units, have been identified in various systems and generalized to coupled nonidentical oscillators. It has been shown that strong heterogeneity in the frequencies of nonidentical oscillators might be harmful to chimera states. In this work, we consider a ring of nonlocally coupled bicomponent phase oscillators in which two types of oscillators are randomly distributed along the ring: some oscillators with natural frequency ω₁ and others with ω₂ . In this model, the heterogeneity in frequency is measured by frequency mismatch |ω₁−ω₂| between the oscillators in these two subpopulations. We report that the nonlocally coupled bicomponent phase oscillators allow for chimera states no matter how large the frequency mismatch is. The bicomponent oscillators are composed of two chimera states, one supported by oscillators with natural frequency ω₁ and the other by oscillators with natural frequency ω₂. The two chimera states in two subpopulations are synchronized at weak frequency mismatch, in which the coherent oscillators in them share similar mean phase velocity, and are desynchronized at large frequency mismatch, in which the coherent oscillators in different subpopulations have distinct mean phase velocities. The synchronization–desynchronization transition between chimera states in these two subpopulations is observed with the increase in the frequency mismatch. The observed phenomena are theoretically analyzed by passing to the continuum limit and using the Ott-Antonsen approach.     

Monte Carlo and coarse graining renormalization studies for the XY model with cubic anisotropy

The XY model with cubic anisotropy is studied using a Monte Carlo coarse graining renormalization calculation. Particular emphasis is placed on the accuracy of phase diagrams and the finite-size effects on the phase transition. Non-universal behavior of the correlation-length critical exponent v with respect to variation of the cubic anisotropic field h₄ is analysed and an empirical formula v = [1 − exp(− ch₄)]⁻¹ is proposed. The results are discussed with reference to the surface reconstruction phase transition of the W(001) surface.     

电子磁矩对同步辐射频谱的修正

本文从偶极子辐射场的Heaviside-Feynman表达式出发, 用经典的电动力学方法推导了考虑内禀磁矩影响后的相对论电子辐射频谱分布的表达式, 并对做匀速圆周运动的极端相对论性电子的同步辐射, 计算了两个偏振方向上的考虑磁矩修正后的辐射谱. 计算结果表明对于特征频率为ω_c的同步辐射, 如果ħω_c≥10 keV, 内禀磁矩对辐射的修正是可观的. 通过同步辐射的内禀磁矩修正, 本文讨论了电子束极化度与辐射场偏振度的依赖关系, 并基于此关系提出一种测量电子束极化度的新方法. 关键词： 同步辐射 电子内禀磁矩 同步辐射偏振度 束流极化度     

Molecular dynamics study of anisotropic growth of silicon

Based on the Tersoff potential, molecular dynamics simulations have been performed to investigate the kinetic coefficients and growth velocities of Si(100),(110),(111), and(112) planes. The sequences of the kinetic coefficients and growth velocities are μ_((100)) μ_((110)) μ_((112)) μ_((111))and v_((100)) v_((110)) v_((112)) v_((111)), respectively, which are not consistent with the sequences of the interface energies, interplanar spacings, and melting points of the four planes. However,they agree well with the sequences of the distributions and diffusion coefficients of the melting atoms near the solid–liquid interfaces. It indicates that the atomic distributions and diffusion coefficients affected by the crystal orientations determine the anisotropic growth of silicon. The formation of stacking fault structure will further decrease the growth velocity of the Si(111) plane.     

Two-loop renormalization of tanβ and its gauge dependence

Renormalization of two-loop divergent corrections to the vacuum expectation values (v₁,v₂) of the two Higgs doublets in the minimal supersymmetric standard model, and their ratio tanβ=v₂/v₁, is discussed for general R_ξ gauge fixings. When the renormalized (v₁,v₂) are defined to give the minimum of the loop-corrected effective potential, it is shown that, beyond the one-loop level, the dimensionful parameters in the R_ξ gauge fixing term generate gauge dependence of the renormalized tanβ. Additional shifts of the Higgs fields are necessary to realize the gauge-independent renormalization of tanβ.     

Eu_(0.9)M_(0.1)TiO_3(M=Ca,Sr,Ba,La,Ce,Sm)的磁性和磁热效应

EuTi0_3是直接带隙半导体材料,在液氦温度附近呈现反铁磁性,且具有较大的磁熵变,但是当其转变为铁磁性时,可以有效提高低磁场下的磁熵变.本文通过元素替代,研究晶格常数的变化和电子掺杂对磁性和磁热效应的影响.实验采用溶胶凝胶法制备EuTiO_3和Eu_(0.9)M_(0.1)TiO_3 (M=Ca, Sr, Ba, La, Ce, Sm)系列样品.结果表明:大离子半径的碱土金属离子替代提高了铁磁性耦合,有利于提高低磁场下的磁热效应.电子掺杂可以抑制其反铁磁性耦合从而使其表现为铁磁性.当大离子半径的稀土La和Ce离子替代Eu离子时,既增大了晶格常数也实现了电子掺杂,表现出较强的铁磁性.在1 T的磁场变化下,Eu_(0.9)La_(0.1)TiO_3和Eu_(0.9)Ce_(0.1)TiO_3的最大磁熵变分别为10.8和11 J/(kg·K),均大于EuTi0_3的9.8 J/(kg·K);制冷能力分别为39.3和51.8 J/kg,相对于EuTi0_3也有所提高.     

基于ab initio的BD~+离子激光冷却理论研究

基于相关一致基组aug-cc-pV5Z,采用内收缩多参考组态相互作用方法计算了BD~+离子两个最低解离极限B~+(~1Sg)+D(~2Sg)和B+(~3Pu)+D(~2Sg)对应的5个Λ—S态(X~2Σ~+,A~2Π,B~2Σ+,a~4Π和b~4Σ~+)的势能曲线和跃迁偶极矩.根据计算结果,求解核运动的径向薛定谔方程得到相应电子态的振-转光谱常数、Franck-Condon(F-C)因子和振动能级辐射寿命.其中A~2Π—X~2Σ~+的F-C因子(f_(00)=0.923)、辐射寿命(τ=235 ns)满足激光直接冷却的条件.因此,我们基于分子转动跃迁提出了一个可实现Doppler激光冷却的光循环方案:A~2Π_(1/2)(υ′=0)—X~2Σ+(υ′′=0,1),其中υ′=0中包含2个转动能级,υ′′=0和υ′′=1中分别包含6个和4个转动能级.根据方案,模拟了激光冷却过程中的分子布居数动力学变化过程,并计算了初速度为100 m/s的BD~+,历经5.4 ms散射1150个光子可减速到4.6 m/s、温度为13 mK.     

Properties of strong-coupling magneto-bipolaron qubit in quantum dot under magnetic field

Based on the variational method of Pekar type, we study the energies and the wave-functions of the ground and the first-excited states of magneto-bipolaron, which is strongly coupled to the LO phonon in a parabolic potential quantum dot under an applied magnetic field, thus built up a quantum dot magneto-bipolaron qubit. The results show that the oscillation period of the probability density of the two electrons in the qubit decreases with increasing electron–phonon coupling strength α, resonant frequency of the magnetic field ω_c, confinement strength of the quantum dot ω_0, and dielectric constant ratio of the medium η; the probability density of the two electrons in the qubit oscillates periodically with increasing time t, angular coordinate φ_2, and dielectric constant ratio of the medium η; the probability of electron appearing near the center of the quantum dot is larger, and the probability of electron appearing away from the center of the quantum dot is much smaller.