聚乙炔极化子的新电子束缚态

本文用自洽迭代的方法研究了SSH模型中极化子的电子能谱。结果发现,除了禁带中两个在TLM模型中存在的深能级电子束缚态外,还存在四个浅能级的电子束缚态。它们形成分立的能级,并分别位于导带的顶部和底部以及价带的顶部和底部。价带顶和导带底的两个束缚态只在一定的耦合参量λ范围内出现。 关键词：     

Dynamics of Polaron at Polymer/Polymer Interface

The migration of a polaron at polymer/polymer interface is believed to be of fundamental importance for the transport and light-emitting properties of conjugated polymer-based light emitting diodes. Based on the one- dimensional tight-binding Su-Schrieffer-Heeger （SSH） model, we have investigated polaron dynamics in a one- dimensional polymer/polymer system by using a nonadiabatic evolution method. In particular, we focus on how a polaron migrates through the conjugated polymer/polymer interface in the presence of external electric field. The results show that the migration of polaron at the interface depends sensitively on the hopping integrals, the potential barrier induced by the energy mismatch, and the strength of applied electric field which increases the polaron kinetic energy.     

共轭高聚物中极化子散射引起的激子迁移(英文)

基于Su-Schrieffer-Heeger(SSH)模型并考虑到Brazovskii-Kirova对称破缺项,研究了共轭聚合物中注入极化子和激子在外电场下的散射过程.研究发现在外场作用下极化子总是能通过激子,而激子的运动行为则密切依赖于电场的强度.如果电场大于临界电场3.0×10~5V/cm,那么激子与极化子散射后并不发生任何运动;然而当电场小于此临界值时,激子将在极化子运动的相反方向上有一个明显的位移.激子在弱电场下所发生的这种迁移运动,是由于同极化子发生了慢散射作用.     

二维链间扩展的极化子动力学研究

基于扩展的SSH模型,研究了有序耦合聚合物链系统中的极化子动力学,包括极化子的形成过程及其在外场下的输运.发现,当聚合物链间的耦合较强时,注入到系统中的电子会诱发二维链间扩展的极化子态,分布在多条聚合物链上.另外,动力学模拟表明,与一维链内定域极化子相比,在相同的电场强度下二维极化子具有更大的运动速度,这与实验结果一致. 关键词： 链间扩展极化子 链间耦合     

Polaron and molecular states of a spin–orbit coupled impurity in a spinless Fermi sea

We investigate the polaron and molecular states of a fermionic atom with one-dimensional spin–orbit coupling(SOC)coupled to a three-dimensional spinless Fermi sea. Because of the interplay among the SOC, Raman coupling and spinselected interatomic interactions, the polaron state induced by the spin–orbit coupled impurity exhibits quite unique features. We find that the energy dispersion of the polaron generally has a double-minimum structure, which results in a finite center-of-mass(c.m.) momentum in the ground state, different from the zero-momentum polarons where SOC are introduced into the majority atoms. By further tuning the parameters such as the atomic interaction strength, a discontinuous transition between the polarons with different c.m. momenta may occur, signaled by the singular behavior of the quasiparticle residue and effective mass of the polaron. Meanwhile, the molecular state as well as the polaron-to-molecule transition is also strongly affected by the Raman coupling and the effective Zeeman field, which are introduced by the lasers generating SOC on the impurity atom. We also discuss the effects of a more general spin-dependent interaction and mass ratio. These results would be beneficial for the study of impurity physics brought by SOC.     

耦合强度和磁场对极化子基态的影响

利用线性组合算符和幺正变换相结合的方法,推导出极化子基态与耦合强度和磁场强度的关系。数值计算表明:当磁场强度给定时,随着耦合常数α的增加,振动频率λ先减小后增大;基态能量E₀单调下降;自陷能E_0tr单调增大;Landau能E_0L先增大,达到最大值后又下降。当耦合强度给定时,随着磁场强度的增大,λ单调增大,且α愈小,λ增加愈快;基态能量E₀随磁场强度的增大而增大;自陷能E_0tr随着磁场强度的增大而略有增加;Landau能E_0L随着磁场强度的增大先增大,达到最大值后,又开始下降。     

When is a conductor not perfect? Sum rules fail under critical fluctuations

Perfect screening of all charges characterizes a conductor, a fact embodied in the Stillinger-Lovett sum rule: namely, the charge-charge correlation or structure factor, S(ZZ)(k), varies with momentum transfer k→0 as ξ(D)(2)k(2) where the Debye length ξ(D) is a universal function, √k(B)T/ρq(D)(2), of T and the ion density ρ, with a scaled charge q(D). For a charge-symmetric hard-sphere electrolyte our grand canonical simulations, with a new finite-size scaling device, confirm the Stillinger-Lovett rule except, contrary to current theory, for its failure at criticality. Furthermore, the k(4) term in the S(ZZ)(k) expansion is found to diverge like the compressibility when T→T(c) at ρ(c).     

Novel route to a finite center-of-mass momentum pairing state for superconductors: A current-driven Fulde-Ferrell-Larkin-Ovchinnikov state

The previously studied Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state is stabilized by a magnetic field via the Zeeman coupling in spin-singlet superconductors. Here we suggest a novel route to achieve nonzero center-of-mass momentum pairing states in superconductors with Fermi surface nesting. We investigate two-dimensional superconductors under a uniform external current, proportional to a finite pair momentum of q(e). We find that an FFLO state with a spontaneous pair momentum of q(s) is stabilized above a certain critical current that depends on the direction of the external current. A finite q(s) arises in order to make the total pair-momentum of q(t)(=q(s) + q(e)) perpendicular to the nesting vector, which is independent of spin states of Cooper pairs. We also discuss experimental signatures of the FFLO state.     

Inelastic scattering of oppositely charged polarons in conjugated polymers

Within an one-dimensional tight-binding model, we investigate the inelastic scattering processes of oppositely charged polarons in conjugated polymers under the influence of an external electric field, by using a nonadiabatic evolution method. It is found that the polaron pair does not necessarily scatter into an entity(neutral exciton), but a mixed state composed of both polarons and excitons. The yield of the neutral exciton depends sensitively on the strength of applied fields. Additionally, effects of interchain coupling on the scattering processes are also discussed, which shows that the interchain coupling is of fundamental importance and facilitates the formation of the polaron-exciton.     

An exactly solvable model for the large polaron

We present an exactly diagonalizable model Hamiltonian for the large polaron derived by analyzing the variational ansatz by Haga-Larsen (HL) for the Fröhlich Hamiltonian. The lowest energy eigenvalue of the model Hamiltonian for fixed wave numbers reproduces the energy of the variational ansatz by Haga-Larsen and is, therefore, an upper bound with respect to the corresponding energy eigenvalue of the Fröhlich Hamiltonian. This is valid for any momentum which is proven by extending the Haga-Larsen approach. Furthermore, since all integrations can be performed analytically, the model Hamiltonian is easily tractable. The energy eigenvalue spectrum of the model Hamiltonian is studied below and above the phonon-emission threshold. The quality of the model Hamiltonian is determined by the variational ansatz of Haga and Larsen. Incorporating an improved energy-momentum relation, a generalized model Hamiltonian is derived possessing a larger validity range with respect to the coupling strength. Furthermore, a second exactly diagonalizable model Hamiltonian based on improved Wigner-Brillouin perturbation theory due to Warmenbol, Peeters, and Devreese (WPD) is presented. It is briefly demonstrated that one is able to construct all mentioned model Hamiltonians also in the 2D polaron problem. In contrast to the 3D case, where the HL-type model Hamiltonian possesses the higher quality for any momentum, in the 2D case, it works well only for small momenta. For large momenta, only the WPD-type model Hamiltonian describes the energy-momentum relation correctly. We demonstrate the usefulness of the model Hamiltonian concept by exactly calculating the one-electron Green’s function for all mentioned model Hamiltonians and comment why significant advantages of the model Hamilton concept for the treating of low-dimensional systems (planar semiconducting quantum-well structures) can be expected.     

Singlet and triplet bipolarons on the triangular lattice

We study the Coulomb-Fröhlich model on a triangular lattice, looking in particular at states with angular momentum. We examine a simplified model of crab bipolarons with angular momentum by projecting onto the low energy subspace of the Coulomb-Fröhlich model with large phonon frequency. Such a projection is consistent with large long-range electron-phonon coupling and large repulsive Hubbard U. Significant differences are found between the band structure of singlet and triplet states: The triplet state (which has a flat band) is found to be significantly heavier than the singlet state (which has mass similar to the polaron). We test whether the heavier triplet states persist to lower electron-phonon coupling using continuous time quantum Monte Carlo (QMC) simulation. The triplet state is both heavier and larger, demonstrating that the heavier mass is due to quantum interference effects on the motion. We also find that retardation effects reduce the differences between singlet and triplet states, since they reintroduce second order terms in the hopping into the inverse effective mass.     

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.     

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

从拓展紧束缚模型出发,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（eV）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（0.05eV）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eV和eV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。     

共轭高分子链中大极化子与小极化子的弹性碰撞

基于Su-Schrieffer-Heeger(SSH)模型,考虑电子-电子相互作用,以及在哈密顿量中引入Brazovskii-Kivova对称破缺项,采用动力学演化的方法研究了在外电场作用下共轭高聚物分子链中大极化子与小极化子之间的弹性散射过程.研究发现,载流子的载荷性质不但决定大小极化子之间的相互作用性质,也深刻地影响了其发生散射后的载流子输运性质.在较低电场的作用下,当两载流子电性相同时,发生碰撞后,小极化子将推动着大极化子一起运动;而当两者电性相反时,碰撞后,大极化子将拖曳着小极化子一起运动.当电场强度超过临界值时,将产生量子隧穿效应,即,大小极化子相互迅速穿透,且不受载流子的载荷影响.     

光学极化子性质对耦合强度和磁场的依赖性

应用线性组合算符和幺正变换方法,研究磁场和耦合强度对光学极化子性质的影响。数值计算表明:当电子接近晶体表面时,光学极化子的振动频率、基态能量和第一激发能仅与磁场有关,且随磁场强度的增强而增大;当电子远离晶体表面时,基态能量和第一激发能与磁场强度和耦合参数均有关,且随磁场强度和耦合参数的增加而增加。     

磁场和耦合强度对极化子有效质量和平均声子数的影响

应用线性组合算符和幺正变换方法,研究磁场和耦合强度对极化子有效质量和平均声子数的影响.数值计算表明:极化子的有效质量随耦合强度的增加而增加,这是由于耦合强度增加时,电子与晶格振动之间的相互作用增加所致;而磁场强度增加时,有效质量是先增加,达到一个极大值后,再逐渐减少,出现共振现象.平均声子数随耦合强度的增加而增加,当磁场强度大于共振时的磁场强度时,随磁场强度的增加而减少,反之,结论相反.     

Electron-phonon coupling and a polaron in the t-J model: from the weak to the strong coupling regime

We present numeric results for ground state and angle resolved photoemission spectra (ARPES) for a single hole in the t-J model coupled to optical phonons. The systematic-error-free diagrammatic Monte Carlo method is employed where the Feynman graphs for the Matsubara Green function in imaginary time are summed up completely with respect to phonon variables, while magnetic variables are subjected to the noncrossing approximation. We obtain that at electron-phonon coupling constants relevant for high T(c) cuprates the polaron undergoes a self-trapping crossover to the strong-coupling limit and theoretical ARPES demonstrate features observed in experiment: A broad peak in the bottom of the spectra has momentum dependence which coincides with that of a hole in the pure t-J model.     

非对称量子点中弱耦合极化子的相互作用能

采用改进的线性组合算符和幺正变换方法,研究非对称量子点中弱耦合极化子的性质.导出了非对称量子点中弱耦合极化子的振动频率和相互作用能随量子点的横向和纵向有效受限长度和电子-声子耦合强度的变化关系.数值计算结果表明:非对称量子点中弱耦合极化子的振动频率和相互作用能随量子点的横向和纵向有效受限长度的减小而迅速增大,表现出奇特的量子尺寸效应.     

聚对苯撑[poly(p-phenylene)]的基态、极化子和双极化子激发态

本文在紧束缚模型基础上,对聚对苯撑类材料提出一简单的哈密顿量,并计算了系统的能带结构,给出基态、极化子、双极化子激发态,得到了双极化子比两个单极化子更容易激发这一重要结论。在能带中除发现能隙内的两个极化子定域能级外,还发现导带和价带都要发生二劈裂,带边上出现浅能级,它们对应的电子态均是定域的。 关键词：     

New Energy Spectra Structure of Polaron in Trans-Polyacetylene

In the weakly coupled electron-phonon systems, the existing theory pointed out that the energy spectra of polaron include four electronic bound states. Our work shows that, due to the non-nearest neighbor hopping interactions, the electron-hole symmetry of the energy band structure implied by SSH model is broken, and the numbers of the bound electronic states are changed. For a negative charged polaron, one new bound state is found near the bottom of conduction band, and the original two bound states below the bottom of the valence band and above the top of the conduction band disappear. For a positive charged polaron, five bound states have been found: one of them is an additional bound state at the top of the conduction band, the others are just the states found in the SSH model. Besides, the energy gap 2Δ is slightly shifted by turning on the long-range hopping interactions.