具有D4h对称性构型的C42+分子的Jahn-Teller效应与能级分裂

依据量子理论与配位场理论,利用群论和对称性分析的方法探讨了C42+分子在具有D4h对称性构型时,E(b1g+b2g)系统的Jahn-Teller效应中的相关问题.研究了C42+分子的电子态与声子态的对称性及其活跃声子态,讨论了系统声子间的耦合与CG系数,构建了E(b1g+b2g)系统的电声耦合哈密顿量,利用幺正平移变换将系统变换到了无声子激发的空间中,由此计算出了系统无声子激发的基态与激发态及其能级,结果表明由于系统的电声耦合作用缘故,在系统的势能面上形成了四个对称性势阱.无论系统处在哪一个势阱中,在Jahn-Teller畸变之后,系统的二重简并的能级都将发生分裂,分裂后系统电子态的简并性完全被消除.文中利用群论又进一步探讨了系统的Jahn-Teller畸变方向及其基态对称性,发现系统将沿着D4h→D2h方向发生畸变.畸变后C24+分子的基态具有D2h群下的B1u对称性.     

凝聚玻色子对粒子流密度的影响

基于解析和数值方法计算了两维简谐势阱中旋转玻色子的粒子流密度函数, 重点讨论了凝聚玻色子的影响. 结果表明: 凝聚在基态的玻色子在粒子流密度的空间分布中起着决定性作用.     

平行板间方势阱偶极流体的结构性质研究

在密度泛函理论(DFT)框架下, 应用改进的基本度量理论(MFMT)表达硬球作用对自由能泛函的贡献, 根据统计力学理论结合加权密度近似(WDA)表达偶极作用对自由能泛函的贡献,得到了方势阱偶极流体在平行板间的密度分布表达式, 计算了偶极流体在两平行板间的密度分布, 并探讨了方势阱深度和宽度对体系密度分布的影响. 此外, 通过体系密度分布, 进一步分析了方势阱宽度和深度以及板间尺度与溶剂化力的关系.     

平行板间方势阱偶极流体的结构性质研究

在密度泛函理论(DFT)框架下, 应用改进的基本度量理论(MFMT)表达硬球作用对自由能泛函的贡献, 根据统计力学理论结合加权密度近似(WDA)表达偶极作用对自由能泛函的贡献,得到了方势阱偶极流体在平行板间的密度分布表达式, 计算了偶极流体在两平行板间的密度分布, 并探讨了方势阱深度和宽度对体系密度分布的影响. 此外, 通过体系密度分布, 进一步分析了方势阱宽度和深度以及板间尺度与溶剂化力的关系.     

T1uhg杨-泰乐系统：D5d势阱中的各向异性现象

杨-泰乐(Jahn-Teller缩写为JT)系统在其最低的绝热势能面上常常典型地含有一系列相互等同的势阱.在C60分子中，若一个电子占据该分子的三重简并的能量最低电子态，这一具有T1u对称性的电子态将会与具有hg对称性的五重简并振动态发生相互作用，形成所谓的T1uhg JT系统.当考虑电声的非线性相互作用时，该系统的势能面上将出现D5d对称性的势阱并伴随D3d对称性的势垒；反之亦然.本文在幺正平移变换的基础上，引入了标度变换，研究了该JT系统中D5d势阱中的各向异性现象：在电子空间中，非线性项的引入使得 关键词： C60 杨-泰乐效应 各向异性 电声耦合 标度变换     

简谐势阱中理想Fermi气体的有限尺度效应（英文）

在定义特征长度的基础上,应用Euler–MacLaurin公式,研究了三维简谐势阱中有限理想Fermi气体的热力学性质.给出了具有有限尺度效应修正的化学势、内能、压强张量与状态方程和热容量的解析表达式,分别就强简并和弱简并的情况进行了讨论.揭示了简谐势阱中有限尺度效应的实质以及与处于D维容器中的不同,指出了简谐势阱中的有限尺度效应使得热力学量减小,压强的各向同性(或各向异性)取决于简谐势的各向同性(或各向异性),T=0K时费米能和基态内能在满足一定边界条件时分别存在一个极大值.     

谐振子势与高斯势联合势阱中玻色爱因斯坦凝聚体的巨涡旋态

研究谐振子势与高斯势联合势阱中玻色爱因斯坦凝聚体的基态。发现凝聚体形成巨涡旋时,其涡旋个数等于平均角动量,且凝聚体密度分布和角动量密度分布相同,进而得到凝聚体形成巨涡旋时所处基态是角动量的本征态。发现势阱从各向同性的环形势阱逐渐变为各向异性的环形势阱的过程中,凝聚体的平均角动量与涡旋个数之比先由1平缓下降,然后迅速下降,最后保持在0.5附近。同时给出凝聚体密度分布和角动量分布的特征,并作出相应解释。     

稀土元素(Y,La)掺杂ZnO的电子结构和光学性质

采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了未掺杂ZnO和稀土(Y,La)掺杂ZnO体系的空间结构、能带、电子态密度与光学性质.结果表明,掺杂后体系的形成能减小,稳定性变强,带隙展宽,费米能级进入导带中,体系呈金属性,载流子发生简并,形成简并半导体.定性分析了掺杂后光学性质的变化. 关键词： 氧化锌 掺杂 第一性原理     

B2H6分子在C2v势阱中的频率分解及其各向异性效应

依据杨-泰勒效应理论、量子理论和群论探讨了具有D_3h对称性构型的B2Hs分子的E（?）e′系统在C_2v势阱中的频率分解及其各向异性现象.借助么正平移变换和标度变换计算出了杨-泰勒畸变后的系统振动频率,结果表明,畸变导致系统二重简并的振动模式e′的振动频率发生了分解,对于系统的4个C_2v势阱而言,无论系统处在哪一个势阱中,畸变所导致的频率分解都是相同的;畸变同时还导致系统的振动基态能量比畸变前降低了.正是这种基态能量的降低,使得畸变后系统就达到了一个更加稳定的状态.文中利用群论进一步探讨了系统的频率分解,结果发现,畸变导致系统的二重简并振动态e′分解为两种非简并的振动态,它们分别具有C_2v群下的a₁与b₂对称性.系统的频率分解与基态能量的降低就意味着系统的各向同性遭到破坏而呈现出各向异性.     

单粒子共振态的实稳定方法研究

基于实稳定方法的基本思想，在坐标空间求解了一维势阱和三维球对称势阱中的单粒子共振态，得到的共振能量、宽度和波函数等与散射相移法以及耦合常数的解析延拓方法的结果一致. 关键词： 共振态 实稳定方法 相移 共振宽度     

Density of states of a two-dimensional electron in a strong magnetic field and a random potential

The density of states of a two-dimensional electron in a strong magnetic field moving in a periodic and a random potential is calculated. The results are compared with the density of states of the Landau model with disorder as obtained in the single band approximation. The limitations of the single band model are discussed.     

The Influence of Bound States on the Electrical Conductivity of a Partially Ionized Plasma (Born Approximation)

The partially ionized plasma is described by a model Hamiltonian containing bound (localized) as well as orthogonalized free (itinerant) electron states. The equations of balance for the single particle states are given, and the correlation functions arising in the equations of balance are treatet in the Born approximation. The conductivity is obtained with the aid of the Kohler variational principle. The electron density dependence of the conductivity is presented for different values of the bound state energy level and of the temperature.     

Population inversion between the ground and first excited states in a recombining hydrogen plasma

Plasma conditions for generating a population inversion between the ground and first excited states in a recombining hydrogen plasma have been investigated on the basis of the CR model. Population inversion can be expected when three-body recombination plays a dominant role; the required regions of electron density and temperature are specified. It is shown that upper bounds exist for the ground-state population density at given electron density and temperature. Larger inversion densities can be obtained between the ground and first excited states than between excited levels. Numerical results are presented.     

Deconvolution of appearance potential spectra

Soft x-ray appearance potential spectra from solids carry information on the local density of unoccupied states in the surface region of the sample. The intensity of the emitted characteristic radiation is, according to a simple model, proportional to a convolution product of the transition densities of the incoming electron and the ionized core electron. In a first approximation, the two transition densities are proportional to the density of states in the unoccupied part of the conduction band. Attempts to retrieve the density of states from measured spectra must rely on deconvolution procedures. In this paper, we introduce a new simple method. It is essentially a stabilized version of the Hagstrum-Becker method which appears to work quickly and reliably. As an example, the method is applied to an ironL _III appearance potential spectru. Comparison of the results with a theoretical calculation of the density of states and with measured Bremsstrahlungsisochromats obtained by Turtle and Liefeld strongly supports the self-convolution model in this case.     

First principles calculations of relationship between the Cu surface states and relaxations

In this paper the relationship between the surface relaxations and the electron density distributions of surface states of Cu(100), Cu(110), and Cu(111) surfaces is obtained by first-principles calculations. The calculations indicate that relaxations mainly occur in the layers at which the surface states electrons are localized, and the magnitudes of the multilayer relaxations correspond to the difference of electron density of surface states between adjacent layers. The larger the interlayer relaxation is, the larger the difference of electron density of surface states between two layers is.     

Theory of the fano resonance in the STM tunneling density of states due to a single kondo impurity

The conduction electron density of states nearby single magnetic impurities, as measured recently by scanning tunneling microscopy (STM), is calculated, taking into account tunneling into conduction electron states only. The Kondo effect induces a narrow Fano resonance in the conduction electron density of states. The line shape varies with the distance between STM tip and impurity, in qualitative agreement with experiments, but is very sensitive to details of the band structure. For a Co impurity the experimentally observed width and shift of the Kondo resonance are in accordance with those obtained from a combination of band structure and strongly correlated calculations.     

Numerical study on the characteristics of nitrogen discharge at high pressure with induced plasma

Based on the fluid theory of plasma, a model is built to study the characteristics of nitrogen discharge at high pressure with induced argon plasma. In the model, species such as electrons, N2+, N4+, Ar+, and two metastable states (N 2(A3∑u+), N2 (a1 ∑u-)) are taken into account. The model includes the particle continuity equation, the electron energy balance equation, and Poisson抯equation. The model is solved with a finite difference method. The numerical results are obtained and used to investigate the effect of time taken to add nitrogen gas and initially-induced argon plasma pressure. It is found that lower speeds of adding the nitrogen gas and varying the gas pressure can induce higher plasma density, and inversely lower electron temperature. At high-pressure discharge, the electron density increases when the proportion of nitrogen component is below 40%, while the electron density will keep constant as the nitrogen component further increases. It is also shown that with the increase of initially-induced argon plasma pressure, the density of charged particles increases, and the electron temperature as well as the electric field decreases.     

Analytic conditions for the existence of localized electron states in a linear chain with an arbitrary number of impurities

The effective Hamiltonian and the negative eigenvalue theorem are used to obtain an analytic formula for the integrated density of electron states in a linear chain with an arbitrary number of impurities within the tight binding approximation. From this formula, the analytic conditions for the existence of localized electron states lying above or below the band of states of host atoms are obtained. The way of obtaining the energies of localized states and the form of eigenvectors are also discussed.     

AlK壳层等离子体辐射谱模型的比对

碰撞辐射模型的比对研究对校验发展等离子体辐射谱模型、提高等离子体参数的诊断精度具有重要意义. 基于Al等离子体, 对常用的辐射模型代码FAC和FLYCHK K壳层辐射谱模型开展了比对研究, 详细比较了它们的离子丰度、特征线强度、谱发射率曲线和吸收系数曲线等特征, 并根据各能态的速率方程, 从FAC和FLYCHK模型的结构特点出发, 分析了造成这些差异的原因. FAC 和FLYCHK计算得到的类H、类He离子n=2, n=3激发态数密度有显著差异, 进而引起特征线发射率及其比值(He-IC/He-αup, He-βup/H-βup)的差异, 从而对等离子体参数的诊断结果产生影响. 除了模型中采用的能级结构和碰撞辐射过程速率外, 计算结果显著地受到FAC 和FLYCHK 模型结构的影响. n=2激发态数密度的差异是由FAC和FLYCHK分别采用能级和超组态(组态)的方式构建n=2激发态的速率方程而引起的, 而FAC代码忽略了n=3与更高激发态之间的碰撞耦合过程, 是引起n=3激发态数密度差异的原因. 主要特征线的吸收系数与基态能级的数密度相关, 受到激发态数密度的影响较小, 因此与谱发射率曲线相比, FAC和FLYCHK计算结果的差异更小.     

Design of soliton electron lattices in carbon nanotubes by a magnetic field

Electron states in the conduction band of carbon nanotubes are studied in the presence of a constant magnetic field perpendicular to the tube axis within the framework of Hubbard's model. Numerical solutions describing electron density waves corresponding to soliton lattices are obtained. The possibility of control over the electron lattice parameters with the help of a constant magnetic field is established. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 17–23, December, 2008.