准二维无序系统的电子结构

对形如N_t×N_l型准二维无序系统，只考虑格点之间的最近邻跳跃积分，采用特殊的格点编号方案，在单电子近似下，系统的哈密顿量可表示为简明对称矩阵，借助豪斯荷尔德变换将其约化为对称三对角矩阵，再利用负本征值理论及传输矩阵等方法,对系统态密度、局域长度及电导等电子结构特性进行数值计算. 重点研究了准一维四平行链和五平行链无序系统， 将结果与一维单链、准一维双链及三链系统进行对比，发现随维度的增加，系统的能带有所展宽，能态密度分布发生很大的变化，其峰值数量呈偶数规律增加. 并且在能带中心处存在有局域长度大于系统大小的扩展态，处于这些态下的系统具有较大电导. 从单链到多链，相当于扩大了系统的关联范围，使系统出现了类似非对角长程关联的行为. 关键词： 准二维无序系统 态密度 局域长度 电导     

用二维复式晶格有限集团模型计算聚乙炔的电子结构

以二维复式晶格作为有限系统的集团模型,在紧束缚近似下,计算了π电子在最近邻及次近邻跳跃集团的态密度.讨论了不同结构参数对态密度及带宽的影响.     

有机铁磁体中链间次近邻电子跳跃积分诱导的电荷密度波

在链间耦合中同时计入相邻链相同格点间电子跳跃积分和相邻链次近邻格点间电子跳跃积分,研究了链间耦合对电荷密度和自旋密度分布的影响．结果表明,链间耦合可以导致主链上出现电荷密度波,不同格点间的链间耦合诱导自旋密度在侧基和主链间发生不同的转移． 关键词：     

DNA分子链电子结构特性研究

在单电子紧束缚近似下，建立了一维无序二元DNA分子链模型，计算了链长为2×10⁴个碱基对的DNA分子链的电子态密度、局域化特性，并探讨了碱基对的不同组分、格点能量无序度对电子局域态的影响.结果表明：由于DNA分子链中格点能量无序及碱基对的不同组分的存在，其电子波函数呈现出局域化的特性，而局域长度作为衡量电子局域化程度的一个尺度，受碱基对的组分及格点能量无序度的影响. 关键词： DNA分子链 电子结构 电子局域态 局域长度     

链间耦合对聚乙炔多链体系中电子极化子再激发态的影响

采用拓展紧束缚Su-Schrieffer-Heeger(SSH)模型,研究了链间耦合对反式聚乙炔多链体系中电子极化子再激发态的晶格位形、净电荷密度、局域能级波函数和态密度的影响.结果发现:对于两条链体系,当链间耦合很小(t⊥≤0.01 e V)时,注入到系统中的电子只会在第一条链上诱发产生一个晶格缺陷,形成电子极化子再激发态,这和单链体系是一致,而第二条链仍是二聚化基态.随着链间耦合的增大,第一条链上缺陷的局域度减少而第二条链上的缺陷局域度相应增加,直至两条链上的位形相同;对于多条链(5条链和6条链)体系,当耦合很小(t⊥≤0.05 e V)时,电子极化子再激发态也只会存在于一条链上,当链间耦合较强时,极化子再激发态会在链间层次性地扩展开来,并不会出现多条链位形相同;从两条链的能级图上可以看到随着链间耦合t⊥的增大,体系的带隙不断的增大和电子态密度显示的是完全吻合的,体系的导电性减弱.通过分析两条链体系在t⊥=0 e V和t⊥=0.1 e V的能级态密度,发现链间耦合越强,则中间局域能级的态密度越小,最后没有中间局域态.     

多个侧向链对横向量子线传输性质的调制

利用递推格林函数方法，研究了与多个量子点间无相互作用的量子链相耦合的横向量子线的电子输运特性，发现量子链上格点的个数N_U与侧向无限或有限量子链个数N对横向量子线输运性质的不同调制规律.由计算可知，利用格林函数可以方便的对传输构型及传输链中的格点数进行调解，从而得到各种人为量子器件的输运性质. 关键词： 递推格林函数 无限链 有限链 电子输运     

具有反铁磁相互作用的双铁磁链中的非线性激发

采用双子格模型和相干态表示,研究了链与链之间存在反铁磁相互作用的双铁磁链系统中的非线性激发的性质,得到了孤子的宽度,能量及有效质量。结果表明在不同情况下的各向异性双铁磁链中可以激发拓扑性孤子或非拓性孤子或非拓生反孤子。     

Ni原子链填充碳纳米管的能量、电子结构和磁性的第一性原理计算

在广义梯度近似(GGA)下,利用密度泛函理论(DFT)框架下的第一性原理投影缀加波(PAW)赝势方法,研究了单根Ni原子链填充扶手椅型(n,n)(5≤n≤9)单壁碳纳米管的能量、电子结构和磁性.结果表明(5,5)碳纳米管直径过小排斥Ni原子链的插入,(6,6)碳纳米管是容纳Ni原子链的最小碳纳米管,特别是Ni原子链位于其中心轴线上时的形成能最低.以Ni@(6,6)和Ni@(7,7)系统为例,计算并分析了其自旋极化能带结构,电子总态密度,分波态密度和磁性,发现Ni原子的3d态电子 关键词： Ni原子链 碳纳米管 电子结构 磁性能     

铁超微粒聚集体的分形结构

由铁超微粒组成的聚集集团的形态结构具有明显的分形体特征和规律性.随着集团聚集密度的增加,呈现出扩展态、补偿态和塌缩态,而且自相似性逐步减弱. 关键词：     

双分子链中非线性多激子态的动力学研究

在超快激光激发下分子聚集体内有多个激子产生.针对具有链间耦合的双分子链系统,应用密度矩阵理论,在偶极-偶极近似和算符算术平均值近似下通过求解量子主方程计算了不同双链构型下的多激子动力学过程.研究发现在光激发作用下的多激子离域在双链分子系统中,在能量表象下形成激子态能带.激子态能带的宽度和激子占据能级随双分子链构型的不同而不同.对于链间和链内均为H型排列的分子链,激子态能带变宽,激子态优先占据在高阶能级上.在不同能级下的激子具有不同的动力学演变特点.若链间耦合较强,激子态通过链间耦合传递,与分子是否直接受到激发没有直接关系,激发态在两个链内的转移周期与最近邻的链间耦合有直接关系.     

Spin singlet mott states and evidence for spin singlet quantum condensates of spin-one bosons in lattices

We have investigated spin singlet Mott states of spin-one bosons with antiferromagnetic interactions. These spin singlet states do not break rotational symmetry and exhibit remarkably different macroscopic properties compared with nematic Mott states of spin-one bosons. We demonstrate that the dynamics of spin singlet Mott states is fully characterized by even- or odd-class quantum dimer models. The difference between spin singlet Mott states for even and odd numbers of atoms per site can be attributed to a selection rule in the low energy sectors of on-site Hilbert spaces; alternatively, it can also be attributed to an effect of Berry’s phases on bosonic Mott states. We also discuss evidence for spin singlet quantum condensate of spin-one atoms. Our main finding is that in a projected spin singlet Hilbert space, the low energy physics of spin-one bosons is equivalent to that of a Bose-Hubbard model for spinless bosons interacting via Ising gauge fields. The other major finding is spin-charge separation in some one-dimensional Mott states. We propose charge-e spin singlet superfluid for an odd number of atoms per lattice site and charge-2e spin singlet superfluid for an even number of atoms per lattice site in one-dimensional lattices. All discussions in this article are limited to integer numbers of bosons per site.     

q变形非简谐振子奇偶广义相干态的高阶压缩效应及反聚束效应

研究了q变形非简谐振子奇偶广义相干态的高阶压缩效应和反聚束效应,并就q变量[χ]的两种不同表示情况进行了讨论.数值计算结果表明,q变形非简谐振子奇偶广义相干态均可呈现奇次方阶压缩效应和反聚束效应,这与谐振子情况的光学统计特性是不同的.     

The effect of B site cations on the properties of para-electric KTa1/2Nb1/2O3 crystal from first-principles calculations

Density functional theory was used to investigate the effect of B site cations on the electric structures and optical properties of para-electric solid solution KTa_1/2Nb_1/2O₃ (KTN) crystal. Three possible arrangements of B site cations (Mode A, Mode B, and Mode C) were presented. The geometry optimization was performed and stable para-electric ground states were obtained for three modes. The optimized lattice parameters are in good agreement with the experimental values. The density of states (DOS) and imaginary parts of dielectric function together with absorption coefficient are determined. The partial DOS of the B site cations are also different for three modes. It is found that KTN has anisotropic optical responses in Mode A and Mode B, and isotropic optical responses in Mode C. Therefore the B site cations influence the properties of KTN obviously.     

Defect-suppressed atomic crystals in an optical lattice

We present a coherent filtering scheme which dramatically reduces the site occupation number defects for atoms in an optical lattice by transferring a chosen number of atoms to a different internal state via adiabatic passage. With the addition of superlattices it is possible to engineer states with a specific number of atoms per site (atomic crystals), which are required for quantum computation and the realization of models from condensed matter physics, including doping and spatial patterns. The same techniques can be used to measure two-body spatial correlation functions.     

叠加激发相干态的量子特性

构造了2个强度相同位相不同的激发相干态的叠加态,并通过数值计算研究了该叠加态的反聚束效应和振幅平方压缩效应随激发光子数m、光场强度x和相位差θ的变化,结果表明:随激发光子数m和光场强度x增大,该量子态的振幅平方压缩均会加深;压缩效应与相位差θ有密切的关系;随光场强度x的增大和激发光子数m的增大,其反聚束效应减弱.     

Evolution of individual quantum Hall edge states in the presence of disorder

By using the Bloch eigenmode matching approach, we numerically study the evolution of individual quantum Hall edge states with respect to disorder. As demonstrated by the two-parameter renormalization group flow of the Hall and Thouless conductances, quantum Hall edge states with high Chern number n are completely different from that of the n = 1 case. Two categories of individual edge modes are evaluated in a quantum Hall system with high Chern number. Edge states from the lowest Landau level have similar eigenfunctions that are well localized at the system edge and independent of the Fermi energy. On the other hand, at fixed Fermi energy, the edge state from higher Landau levels exhibit larger expansion, which results in less stable quantum Hall states at high Fermi energies. By presenting the local current density distribution, the effect of disorder on eigenmode-resolved edge states is distinctly demonstrated.     

The effect of the counter-rotating terms on the Rabi oscillations and squeezing in the Dicke model with cavity losses

The effect of the counter-rotating terms in the Dicke model with cavity losses is examined. Numerical results for the time evolutions of the atomic population inversion, dipole moment, mean-photon number and atomic and field squeezing parameters for an initial coherent field are presented for various numbers of atoms and different cavity dampings. As a consequence of the counter-rotating terms, the appearance of new steady states for atomic population inversion and the mean-photon number is pointed out.     

Tight—binding calculation of the electronic states of bulk—terminated GaAs（311）A and B surfaces

We have carried out theoretical investigations on the electronic structure of GaAs(311)A and GaAs(311)B surfaces. The bulk electronic structure of GaAs has been described by the second-neighbour tight-binding formalism and the surface electronic structure was evaluated via an analytic Green function method. First, we present the surface band structure together with the projected bulk band of both Ga-terminated and As-terminated for GaAs(311)A and GaAs(311)B surfaces, respectively. In each case, the number of surface states is determined, and the localized surface features and orbital properties of these surface states along Γ-Y-S-X-Γ high symmetry lines of the surface Brillouin zone are discussed. For the Ga-terminated GaAs(311)A (1×1) surface, we have tested two possible structure models, i.e. "the bridge site" and "the hollow site" models. In comparison with the angle-resolved photoelectron spectroscopy studied recently, the results have shown that the surface electronic states of the hollow site model are in good agreement with the experiments, whereas those of the bridge site model are not. So we have concluded that the hollow site model is favourable for the Ga-terminated GaAs(311) (1×1) surface and the bridge site model should be excluded.     

Charge oscillations in superconducting nanodevices coupled to external environments

Charge oscillations in certain nanodevices, more specifically the so-called Superconducting Cooper Pair Boxes (SCB), are usually interpreted as an effect of macroscopic quantum coherence; an alternative explanation is however possible in terms of the Gross-Pitaevski equation for the classical order parameter. These two explanations are based on different quantum states assigned to the SCB, occupation number states in the first case, coherent-like states in the second one. We show that, when the SCB is weakly coupled to an external source of noise and dissipation, occupation number states are much more unstable than coherent ones.     

增光子圆态及其性质

利用光场产生算符的逆算符作用于圆态来构造增光子圆态.讨论了此态的非经典性质,同时计算并模拟出它的维格纳(Wigner)函数.结果表明,在不同光强下,随着激发数的增大增光子圆态光场的平均光子数增加与减少交替地出现;光子激发后,光场的亚泊松统计特性得到增强,压缩效应却受到抑制.维格纳函数图像显示了增光子圆态显著的非经典性质,发现了光子激发与圆态光强的增大都能使量子态由叠加引起的干涉效应明显增强.另外,在不同叠加数的情况下,通过适当选择参量可使维格纳函数具有相同的变化规律.