晶格量子涨落对spin-Peierls系统低能量激发态的影响

在非绝热近似下，研究了一维spin-Peierls系统中晶格量子涨落 对系统性质的影响，讨论了系统的二聚化相变、单粒子激发和双粒子束缚态. 结果表明，量子晶格涨落会抑制晶格的二聚化，破坏系统的spin-Peierls基态稳定性.在临界点，系统发生从二聚化spin-Peierls态向无能隙态的相变. 自旋声子耦合强度对束缚态能隙的影响比单粒子激发谱能隙显著. 关键词： sin-Peierls系统 非绝热近似 玻色化 相图     

阻挫诱导的亚铁磁性Heisenberg系统中的量子相变

利用密度矩阵重整化群(DMRG)方法研究磁性阻挫对一种S=1/2准一维反铁磁自旋链但却具有亚铁磁性的Heisenberg系统基态的影响.计算了单个晶胞的基态能、自旋关联函数以及自旋能隙.研究表明这种Heisenberg自旋系统的基态随着阻挫α的增强将从磁有序相变化到自旋无序相,并且伴随着自旋能隙的出现,量子相变点为α≈0.412.同时线形链上格点间自旋长程关联值的计算结果表明在磁有序区间体系的磁有序性质随着α的增强而减弱,阻挫在0≤α< 关键词： 准一维反铁磁自旋链 亚铁磁性 密度矩阵重整化群 自旋能隙     

阻挫诱导的亚铁磁性Heisenberg系统中的量子相变

利用密度矩阵重整化群(DMRG)方法研究磁性阻挫对一种S=1/2准一维反铁磁自旋链但却具有亚铁磁性的Heisenberg系统基态的影响.计算了单个晶胞的基态能、自旋关联函数以及自旋能隙.研究表明这种Heisenberg自旋系统的基态随着阻挫α的增强将从磁有序相变化到自旋无序相，并且伴随着自旋能隙的出现，量子相变点为α≈0.412.同时线形链上格点间自旋长程关联值的计算结果表明在磁有序区间体系的磁有序性质随着α的增强而减弱，阻挫在0≤α<     

阻挫对准一维非对称子格反铁磁链自旋波激发的影响

子格对称性破缺使得s=1/2准一维海森伯自旋链具有三支自旋波激发谱(其中一支属于声学模，两支属于光学模). 计算表明：阻挫导致两支光学模能隙简并解除；阻挫引起声学模自旋波激发谱软化，但并不导致光学模激发谱软化；阻挫导致两支光学模激发谱中的一支明显下移，这意味着阻挫使光学模激发变得重要且容易实现；阻挫引起的自旋偏离对于属于不同子格的自旋是不同的；阻挫对于系统基态磁性长程序的削弱随着阻挫增强变得越来越明显. 通过与严格对角化方法和DMRG方法的数值结果比较，还分析了自旋波近似的合理性和不足之处. 关键词： 准一维反铁磁自旋系统 自旋波激发 光学模 能隙简并     

纵向横向晶体场中自旋为1的量子伊辛二聚化链的基态

研究纵向横向晶体场中自旋为1的量子伊辛自旋二聚化链的基态,发现模型存在一种隐藏的守恒量.采用Jordan-Wigner变换可将其严格映射到自旋为1/2的横场伊辛模型,得到基态能谱的严格解析表达式,给出最小费米激发能隙、最小空穴激发能隙、横向磁矩、横向统计磁化率、最近邻纵向自旋关联函数及基态相图.结果表明:系统的基态强烈依赖于系统的参数,当晶体场二聚化强度变化时系统会呈现一系列量子相变现象.     

阻挫三角反铁磁YMnO3电子结构和磁性研究

基于广义梯度近似(GGA)的密度泛函理论,从非共轴的磁性结构出发,运用第一性计算得到了自旋阻挫反铁磁YMnO3的电子结构和磁性.考虑在位库仑势作用(U),研究了d电子关联作用对电子结构、能隙、和磁性的作用.计算得到,由于电子强关联和自旋阻挫的作用,Mn3d和O2p的电子态密度分布发生很大变化,费米面附近的基态能隙变大,Mn3d和O2p态电子杂化减弱,Mn离子的磁矩增加到3.92μB.我们的结果比局域化自旋密度近似LSDA计算结果更好地符合于实验测量值.     

抛物量子点中强耦合磁双极化子内部激发态性质

基于Lee-Low-Pines幺正变换,采用Pekar类型变分法研究了抛物量子点中强耦合磁双极化子的内部激发态性质,当考虑自旋和外磁场影响时,推导出二维量子点中强耦合磁双极化子基态的能量E0,声子平均数ˉN0以及第一激发态的能量E1,声子平均数ˉN1随量子点受限强度ω0,介电常数比η,电子-声子耦合强度α和磁场的回旋共振频率ωC的变化规律.结果表明,磁双极化子的基态能量E0和第一激发态能量E1由两电子的单粒子能量E E,两电子间库仑相互作用能E C,电子自旋与磁场相互作用能E s和电子-声子相互作用能E e-ph四部分组成;单粒子"轨道"运动与磁场相互作用导致了第一激发态能级E1分裂为E(1+1)1,E(1-1)1两条,而电子自旋-磁场相互作用的效应又使基态和第一激发态的各能级均产生了三条"精细结构";ˉN0和ˉN1随ω0,α和ωc的增加而增大,E e-ph的取值总是小于零,其绝对值随α,ω0和ωc的增加而增大;电子-声子相互作用的效应是束缚态磁双极化子形成的有力因素,而限定势和电子之间的库仑排斥能的存在不利于束缚态磁双极化子的形成;能量为E(1-1)1的磁双极化子要比能量为E(1+1)1的磁双极化子更容易且更稳定地处于束缚态.     

对关联对核基态和集体激发态性质的影响

基于相对论平均场和BCS理论,研究了共振连续对奇特核对关联性质的影响. 利用S矩阵方法，通过设定合理的散射态边界条件来得到单粒子共振态的能量和宽度. 通过引入连续态能级密度的方法来处理共振态宽度对核对关联的贡献. 计算结果显示合理地处理共振态对对关联性质的贡献在研究滴线附近核性质时很重要. 它可以影响中子的对隙、费米能级、对关联能以及总结合能. 其次,基于RMF+BCS基态,采用线性响应理论给出了描述开壳核集体激发态性质的准粒子相对论无规位相近似理论. 并且将该方法应用于开壳核120Sn的各种同位旋标量集体激发态性质的研究中. 研究表明：对关联对核的集体激发性质的影响主要表现在低能集体激发态上,考虑对关联后的相对论无规位相近似理论能够很好地再现低能集体激发的实验结果.     

一维自旋轨道模型中自旋-轨道能隙产生机理分析

讨论考虑洪特耦合的两带赫伯德模型得到的一维自旋轨道模型中自旋-轨道能隙的产生.运用SU(4)赝费米子表象下的平均场理论,计算求得价键序参数、准粒子激发谱能隙和自旋、轨道密度-密度关联函数随系统耦合参数变化的结果.随洪特耦合相互作用由零开始增强,系统激发谱能隙逐渐打开,并且系统在参数取值为J₁/J₂=1/3处由具有阻错的无序状态相变到自旋铁磁有序和轨道反铁磁有序的状态.     

在克莱因-戈登方程中汤川势性质的研究

在克莱因-戈登方程中通过对径向方程进行数值计算,讨论了汤川势的束缚态存在的条件和束缚态能级的特点,给出了相应方程的径向函数图像.计算结果发现,参量V0较小时,粒子处在基态,不容易被激发；还发现V0很小时,粒子不存在束缚态,随着V0的增加,一些低角动量的能态消失,分析得出这是离心势导致的结果.     

Electronic structure of double Ge quantum dots in Si

Theoretical investigations of the electronic structure of elastically stressed double Ge quantum dots in Si performed in the six-band kp approximation with the Bir-Pikus Hamiltonian and with the configuration interaction method are reviewed. The existence of the antibonding ground state of holes has been revealed. It has been found that, when quantum dots approach each other, the exchange energy of two-particle states has a minimum at the point of the intersection of bonding and antibonding levels; the singlet and triplet states at this point are degenerate. For the lowest spin singlet, it has been revealed that Coulomb correlations in the motion of two holes are manifested in the localization of the two-particle wavefunction at opposite quantum dots when the distance between the dots increases. It has been shown that the degree of entanglement of the singlet quantum states reaches 50% in the case of the manifestation of such spatial correlations.     

Exact solutions of a one-dimensional mixture of spinor bosons and spinor fermions

The exact solutions of a one-dimensional mixture of spinor bosons and spinor fermions with δ-function interactions are studied. Some new sets of Bethe ansatz equations are obtained by using the graded nest quantum inverse scattering method. Many interesting features appear in the system. For example, the wave function has the SU(2|2) supersymmetry. It is also found that the ground state of the system is partial polarized, where the fermions form a spin singlet state and the bosons are totally polarized. From the solution of Bethe ansatz equations, it is shown that all the momentum, spin and isospin rapidities at the ground state are real if the interactions between the particles are repulsive; while the fermions form two-particle bounded states and the bosons form one large bound state, which means the bosons condensed at the zero momentum point, if the interactions are attractive. The charge, spin and isospin excitations are discussed in detail. The thermodynamic Bethe ansatz equations are also derived and their solutions at some special cases are obtained analytically.     

Fringe visibility for two qubits interacting with a macroscopic medium

We study both the two-particle and single-particle fringe visibility in the generalized version of the Nakazato–Pascazio model where two qubits interact with a finite length one-dimensional array.Both the two-particle and single-particle fringe visibilities are investigated with different initial states of the particles spin.For different initial states of the particles spin,the two-particle fringe visibility either decreases or increases over time,and may even decrease first and increase later.Due to the interaction between the particles and the one-dimensional array,the single-particle fringe visibility increases over time when the initial state of the two particles spin is independent.The single-particle fringe visibility is equal to 0 as the two-particle spin is initially in the completely entangled state or in the singlet state.     

Correlations in nanoclusters of narrow-band metals: Numerical simulation of Auger-electron spectra

Calculations of energy and wave functions of ground and low-lying excited states of small clusters of transition metals are carried out using the method of the exact diagonalization of Hamilton matrix of the extended Hubbard model. The binding energy of two holes in the cluster is calculated, the possibility of their effective attraction is shown in the wide range of the interaction parameters. One-particle and two-particle densities of states are analyzed, and the Auger-electron spectra confirming the presence of the bound state are obtained.     

基态和单态第一激发态的联氨单分子分解反应的密度泛函研究

本文运用密度泛函B3LYP/6-311+G(3df,2p)方法研究了联氨分子的电子结构和能量,并系统分析了联氨分子的分解反应,计算绘制了单分子联氨在基态和单态第一激发态下沿N-N分解反应的势能曲线。本文计算发现联氨分子在这两种电子态下的离解能分别是：基态58.8 kcal/mol,单态第一激发态495.5 kcal/mol。基态分子分解反应是吸热反应,而单态第一激发态分解反应是放热反应。计算发现单态第一激发态的激发能是554.2 kcal/mol。结合这两种电子态下联氨分子的红外振动频率分析,本文认为,在非强制断键的情况下,联氨分子沿N-N键均裂而生成两个NH2自由基的可能性很小。     

基态和单态第一激发态的联氨单分子分解反应的密度泛函研究

本文运用密度泛函B3LYP/6-311+G(3df,2p)方法研究了联氨分子的电子结构和能量,并系统分析了联氨分子的分解反应,计算绘制了单分子联氨在基态和单态第一激发态下沿N-N分解反应的势能曲线。本文计算发现联氨分子在这两种电子态下的离解能分别是：基态58.8 kcal/mol,单态第一激发态495.5 kcal/mol。基态分子分解反应是吸热反应,而单态第一激发态分解反应是放热反应。计算发现单态第一激发态的激发能是554.2 kcal/mol。结合这两种电子态下联氨分子的红外振动频率分析,本文认为,在非强制断键的情况下,联氨分子沿N-N键均裂而生成两个NH2自由基的可能性很小。     

Excited States of the Double sine-Gordon Model

Using the Gaussian wave functional as variational ground state, we study the excited states of the double sine-Gordon model in (D+1) dimensions. We find, i) for D < 3 there exist twoparticle bound states, their energy decreases with increasing coupling; ii) also for D < 3, the phase shift of the two-particle scattering state is always positive; iii) for D ≥ 3 the investigation on the interaction between the particles shows that the theory is trivial.     

Theory of an induced-moment spin glass

We review the derivation of generalised TAP equations for general quantum spin systems and apply the theory to a simple induced-moment spin glass model. We consider two-level systems with a singlet ground state and a triplet excited state, which interact via long range random exchange couplings. For not too large energy splitting the spin glass state can be stabilised.     

Variational Study of the Discrete sine-Gordon Model

By using the Gaussian wave functional method, the (1+1)-dimensional discrete sine-Gordon model is studied. The ground state energy and the one-particle states and the two-particle bound state are calculated.     

Cooperative density wave and giant spin gap in the quarter-filled zigzag electron ladder

Strong cooperative interactions occur between four different broken symmetries involving charge ordering and bond distortions in the quarter-filled correlated zigzag electron ladder. The ground state is singlet, with spin gap several times larger than in the spin-Peierls state of the one-dimensional quarter-filled chain with the same parameters. We propose the quarter-filled zigzag electron ladder model for several different organic charge transfer solids with coupled pairs of quasi-one-dimensional stacks, in which the spin-gap transition temperatures are unusually high.