The Electronic and Lattice Structures of the Groundand the Polaron States of Polymer Poly (Phenylene Vinylene) (PPV)

The electronic and lattice structures of poly (phenylene vinylene) (PPV) are studied theoretically. Both the electron-electron and electron-phonon interactions are taken into account in the Pariser-Parr-Pople model. The electronic band and the lattice structure of the ground state and the polaronic state are calculated by means of the unrestricted Hartree-Fock method. In the ground state, there exist eight bands in PPV including four valence bands and four conduction bands, and the benzenes can be considered to be rigid. The polaron induces the split of energy bands. There are four localized electronic states within the energy gap. The defect of the polaron appears to extend over about 5 units. The benzenes are strongly affected by the electron-phonon interaction. Our calculation for the energy band structure of the ground and polaron states are consistent with experimental absorption spectra. The results of our calculation show that the electron-phonon and inter-site electron-electron interactions play an important role in determining the electronic and lattice structures.     

The Electronic and Lattice Structures of the Ground and the Polaron States of Polymer Poly (Phenylene Vinylene) (PPV)

The electronic and lattice structures of poly (phenylene vinylene) (PPV) are studied theoretically. Both the electron-electron and electron-phonon interactions are taken into account in the Pariser-Parr-Pople model. The electronic band and the lattice structure of the ground state and the polaronic state are calculated by means of the unrestricted Hartree-Fock method. In the ground state, there exist eight bands in PPV including four valence bands and four conduction bands, and the benzenes can be considered to be rigid. The polaron induces the split of energy bands. There are four localized electronic states within the energy gap. The defect of the polaron appears to extend over about 5 units. The benzenes are strongly affected by the electron-phonon interaction. Our calculation for the energy band structure of the ground and polaron states are consistent with experimental absorption spectra. The results of our calculation show that the electron-phonon and inter-site electron-electron interactions play an important role in determining the electronic and lattice structures.     

Decoherence in elastic and polaronic transport via discrete quantum states

In this work we study the effect of decoherence on elastic and polaronic transport via discrete quantum states. Calculations are performed with the help of a nonperturbative computational scheme, based on Green’s function theory within the framework of polaron transformation (GFT-PT), where the many-body electron-phonon interaction problem is mapped exactly into a single-electron multi-channel scattering problem. In particular, the influence of dephasing and relaxation processes on the shape of the electrical current and shot noise curves is discussed in detail under linear and nonlinear transport conditions.     

Stark Effect of Polarons in Parabolic Quantum Wells

We report the study of Stark effect of polarons in infinite parabolic quantum wells under an electric field, taking into account the effects of interaction with bulk LO-phonons. The electron-phonon interaction and the.effective mass in the plane perpendicular to the growth direction for excited states of free polarons have been calculated as functions of the degree of confinement. The general behavior of the excited states is found to be in agreement with previous works on the ground state. It is shown that in the limit of strong confinement the differences in electron-phonon interaction and effective mass between the ground state and excited states vanish. Although the applied electric field has no effect on the electronphonon interaction or the effective mass of a free polaron system, our numerical results for an AlGaAs parabolic quantum well have demonstrated its significance in determining the coupling of electrons with bulk LO-phonons of bound polaron systems.     

Thermal effect on the dielectric function and small polaron hopping conduction in organic molecular crystals

A Green function formalism is applied to study the dielectric function spectra and the small polaron hopping conduction in organic molecular crystals. In the calculations, the electron-phonon interaction is considered within the Hartree-Fock approximation, and the temperature effect is taken into account. Our theoretical approach is based on the polar electron-phonon interaction (Fröhlich type) to characterize the non-degenerate polaron gas, with the assumption of the electronic hopping between the first-neighbor.     

Mass of a lattice polaron from an extended Holstein model using the Yukawa potential

Renormalization of the mass of an electron is studied within the framework of the Extended Holstein model at strong coupling regime and nonadiabatic limit. In order to take into account an effect of screening of an electron-phonon interaction on a polaron it is assumed that the electron-phonon interaction potential has the Yukawa form and screening of the electron-phonon interaction is due to the presence of other electrons in a lattice. The forces are derived from the Yukawa type electron-phonon interaction potential. It is emphasized that the early considered screened force of (Kornilovitch (1998), Spencer et al. (2005), Hague et al. (2006), Hague and Kornilovitch (2009)) Refs. [7], [18], [19] and [22] is a particular case of the force deduced from the Yukawa potential and is approximately valid at large screening radiuses compared to the distances under consideration. The Extended Holstein polaron with the Yukawa type potential is found to be a more mobile than polaron studied in early works at the same screening regime.     

Effect of electron-phonon interaction on surface states in a ternary mixed crystal

A variational theory is proposed to study the surface states of electrons in a semi-infinite ternary mixed crystal, by taking the effect of electron-surface optical (SO) phonon interaction into account. The energy and the wave function of the electronic surface-states are calculated. The numerical results of the energies of the surface states of the polarons and the self-trapping energies are obtained as functions of the composition x and surface potential V₀ for several ternary mixed crystal materials. The results show that the electron-phonon interaction lowers the surface-state levels with the energies from several to scores of meV. It is also found that the self-trapping energy of the surface polaron has a minimum at some middle value of the composition x. It is indicated that the electron-phonon coupling effect can not be neglected. Received 4 January 1999 and Received in final form 7 January 2000     

Diagrammatic weak-coupling expansion for the magneto-polaron energy

The problem of a Pekar-Fröhlich polaron in a magnetic field is considered for weak electron-phonon interaction. A diagrammatic technique for zero temperature is developed. Previously obtained results for two dimensions are reproduced. For three dimensions the polaron ground-state energy and the longitudinal effective mass are derived in the first orders of the electron-phonon coupling constant for non-zero values of a magnetic field. In a strong magnetic field the bulk polaron is shown to be equivalent to a one-dimensional polaron with a renormalized electron-phonon coupling constant. This leads to exact results in the strong-coupling limit.     

抛物量子点中弱耦合束缚极化子的相互作用能

研究了抛物量子点中弱耦合束缚极化子的性质,采用改进的线性组合算符和幺正变换方法导出了束缚极化子的振动频率、有效质量和相互作用能。讨论了量子点的有效受限长度、电子LO声子耦合强度和库仑场对抛物量子点中弱耦合极化子的振动频率、有效质量和相互作用能的影响。数值计算结果表明:弱耦合束缚极化子的振动频率和相互作用能随有效受限长度的减少而急剧增大,振动频率随库仑势以及电子LO声子耦合强度的增加而增加,而相互作用能随库仑势以及电子LO声子耦合强度的增加而减小。有效质量仅与电子LO声子耦合强度有关。     

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.     

Dynamics of polaron in a polymer chain with impurities

In a polymer chain, an extra electron or hole distorts the chain to form a charged polaron, which is the charge carrier being responsible for conductivity. When an intermediate-strength electric field is applied, the polaron will be accelerated for a short time and then move at a constant velocity. The dynamical process of polaron in a polymer chain with impurities is simulated within a non-adiabatic evolution method, in which the electron wave function is described by the time-dependent Schrödinger equation while the polymer lattice is treated classically by a Newtonian equation of motion. We have considered two kinds of dynamical processes, one is the field-induced depinning of a charged polaron, which is initially bound by an attractive impurity; and the other is the scattering of a polaron from an impurity. In the former process, the charged polaron will depart from the attractive impurity only for the applied field with strength over a threshold, otherwise, the polaron will oscillate around the impurity. In the latter process, the charged polaron moves through the impurity in the presence of an electric field while it will be bounced back for a repulsive impurity or trapped to oscillate around an attractive impurity in the case that the applied electric field is weak and just be present for the polaron acceleration.Received: 4 June 2004, Published online: 14 December 2004PACS: 71.38.-k Polarons and electron-phonon interactions - 72.80.Le Polymers; organic compounds (including organic semiconductors)     

库仑场对抛物量子点中强耦合极化子性质的影响

采用线性组合算符和幺正变换方法研究了在库仑场束缚下抛物量子点中强耦合束缚极化子的振动频率和基态能量。并对其进行了数值计算,结果表明:强耦合束缚极化子的振动频率和基态能量随量子点的有效受限长度的增加而减小,随电子-LO声子耦合强度的增加而增加,束缚极化子的基态能量随库仑势的增加而减小。     

量子阱中极化子的声子平均数

采用有效质量近似下的变分法,考虑到电子同时与表面光学声子和体纵光学声子相互作用,研究了无限深量子阱中极化子的表面光学声子平均数,体纵光学声子平均数和光学声子平均数。讨论了电子与体纵光学声子耦合强度α,阱宽L和势垒材料Al_xGa_1-xAs中Al的含量x对上述光学声子平均数的影响。以GaAs/Al_xGa_1-xAs量子阱为例进行了数值计算。结果表明:量子阱中表面光学声子平均数随耦合强度α,阱宽L和Al含量x增大而增大。量子阱中体纵光学声子平均数随耦合强度α,阱宽L的增大而增大。光学声子平均数随耦合强度α,阱宽L和Al含量x的增大而增大。     

极化子效应对非对称量子阱中光吸收系数的影响(英文)

从理论上研究子电子-声子相互作用对Morse量子阱中光吸收系数的影响,首先利用微扰论方法求出考虑极化子效应时的电子波函数和能级,然后利用密度矩阵和迭代法得到光吸收系数的解析表达式,最后以典型的GaAs/AlGaAs Morse量子阱为例进行数值计算。结果表明,极化子效应使光吸收系数比仅考虑电子的情况增大了,并且在相同光强的情况下吸收饱和现象更明显;极化子效应的影响随着阱的非对称性的增强而增大;电声相互作用对电子能级的修正导致光吸收系数峰值向高能方向偏移。     

Holstein极化子能带和有效质量的温度依赖性

使用正则变换方法,考察了一维Holstein极化子能带和有效质量的温度依赖性。结果表明,对于一定的电子声子耦合强度,Holstein极化子能带宽度随温度升高而变窄,有效质量随温度升高而增大。特别是当电子声子耦合强度足够大时,极化子能带宽度在很小的温度范围内会迅速地变为零,我们认为这种情况实际上是极化子从能带状态向自陷局域态的迅速转变,这与通常的相变现象有点相类似。当电子声子耦合常数越大时,极化子有效质量随温度的升高而增加得越快。很显然,研究电子声子相互作用,对理解固体的光学和输运等性质将有重要的意义。     

Preferred states of open electronic systems

System-environment interaction may introduce dynamic destruction of quantum coherence, resulting in a special representation named as pointer states. In this work, pointer states of an open electronic system are studied. The decoherence effect is taken into account through two different ways which are Büttiker's virtual probe model and strong electron-phonon interaction in the polaron picture. The pointer states of the system with different coupling strength are investigated. The pointer states are identified by tracking the eigenstates of the density matrix in real-time propagation. It is found that the pointer states can emerge for arbitrary coupling strength. And the pointer states deform to the eigenstates of the system in the strong coupling limit, which indicates the vanish of quantumness in the strong coupling limit.     

Synergistic polaron formation in the Hubbard-Holstein model at small doping

We study the effect of dynamical Holstein phonons on the physics of the Hubbard model at small doping using the dynamical cluster approximation on a 2x2 cluster. Nonlocal antiferromagnetic correlations are found to significantly enhance the electron-phonon coupling, resulting in polaron formation for moderate coupling strengths. At finite doping, the electron-phonon coupling is found to strongly enhance the nonlocal spin correlations, indicating a synergistic interplay between the electron-phonon coupling and antiferromagnetic correlations. Although it enhances the pairing interaction, the electron-phonon coupling is found to decrease the superconducting transition temperature, due to the reduction in the quasiparticle fraction.     

Polaron defects in a charge density wave: a model for lightly doped BaBiO3

A model for BaBiO₃ was introduced by Rice and Sneddon, which treats this material as a simple three-dimensional version of a Peierls insulator, where the insulating gap is a consequence of the ordered distortion of the oxygen atoms. Charge accumulates on half the atoms and depletes from the other half. Experimentally, when holes are added to BaBiO₃ by doping, it remains insulating until a very large hole concentration is reached, at which point it becomes superconducting. In the Rice-Sneddon model, at large enough electron-phonon coupling, a mechanism for insulating behavior of doped samples is formation of small polarons or bipolarons which trap carriers in bound states in the Peierls gap. A variational calculation of the polaron binding in this model is given, and compared with “exact” numerical results on large clusters with periodic boundary conditions.     

外电场作用下纤锌矿氮化物抛物量子阱中极化子能级

The energy levels of a polaron in a wurtzite nitride finite parabolic quantum well (PQW)are studied by a modified Lee-Low-Pines variational method. The ground state of the polaron, the transition energy from first exited state to the ground state and the 关键词： 氮化物抛物量子阱 电子-声子相互作用 极化子     

Influence of the Parabolic Potential on the Interaction of Electron-Confined Phonons in a Quantum Wire

The Lee, Low and Pines' variational method is employed to study the interaction of electronconfined phonons within a rectangular quantum wire under an additional parabolic potential. Detailed mathematical derivation is carried out to obtain some formulire for the polaron selfenergy, the electron effective mass along the wire and the ground state energy; Using the idea of Fourier decomposition of wavefunctions, numerical calculations are performed for a typical GaAs quantum wire within the mesoscopic size. Our present results show that the effect of phonon confinement always reduces the magnitude of the electron-phonon interaction and the associated physical quwtities whereas the additional parabolic potential tends to enhance, both the electron-phonon interaction and the ground state energy. Comparing with previous calculations, our results also reveal the trends of those interesting physical quantities.