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.     

TWO-DIMENSIONAL LOCALIZED VIBRATIONAL MODES AROUND A POLARON WITH THE NEXT-NEAREST-NEIGHBOR HOPPING INTERACTIONS

We have calculated the vibrational modes around a polaron to test the effects of the next-nearest-neighbor hopping interactions on the localized medes within a framework of the two-dimensional mode. The results show that: (1) For a negative polaron, eleven localized modes have been found, compared with ten modes obtained on a previous work without non-nearest neighbor hopping. (2) For a positive polaron, two additional localized modes occur. (3) The localization of localized modes are strengthened and their frequencies move after turning on the next-nearest-neighbor hopping interactions.     

Polaronic transport in TiO2 thin films with increasing Nb content

The temperature dependence of the charge transport in TiO₂ films was investigated to establish the correlation between the Nb content and electrical properties. It was identified that temperature-dependent conductivity of the films is dominated by a phonon-assisted small polaron hopping model in the non-adiabatic regime. Applying the polaron hopping models of Mott, Schnakenberg and Emin to describe the observed behavior, temperature-dependent conductivity data of the films were analyzed. A detailed analysis in terms of small polaron hopping parameters in the investigated temperature regime was used to correlate electrical properties with the percentage of Nb.     

Small polaron mass with a long range density-displacement type interaction

In this work renormalization of the effective mass of an electron due to a small polaron formation is studied within the framework of the extended Holstein model. It is assumed that an electron moves along the one-dimensional chain of ions and interacts with ions vibrations of a neighboring chain via a long-range density-displacement type force. By means of the exact calculations a renormalized mass of a nonadiabatic small polaron is obtained at strong coupling limit. The obtained results compared with the mass of small polaron of ordinary Holstein model. The effect of ions vibrations polarization on the small polaron mass is addressed.     

掺杂锰氧化物和极化子行为

掺杂锰氧化物属于强关联材料,实验上明确显示出强电-声子耦合对于材料性质(如输运性质和铁磁性质)的影响.极化子是对氧化物材料中载流子行为的近似描述.顺磁状态的掺杂锰氧化物样品电阻率随温度变化关系可以用极化子理论进行很好的描述,并且数据分析还提供了与材料性质有关的微观参数.利用文章作者提出的跃迁极化子交换相互作用与材料铁磁有序温度TC联系的关系式,对掺杂锰氧化物样品磁场下的测量结果进行了数据拟合.非常好的拟合结果说明,跃迁极化子决定交换耦合及铁磁有序的物理图像和数据拟合中使用的近似是合理的.在数据拟合基础上对掺杂锰氧化物和巨磁电阻(CMR)效应的物理图像进行了讨论.     

An analytic study of the E ⊗ e Jahn-Teller polaron

An analytic study is presented of the E⊗e Jahn-Teller (JT) polaron, consisting of a mobile e_g electron linearly coupled to the local e_g normal vibrations of a periodic array of octahedral complexes. Due to the linear coupling, the parity operator and the angular momentum operator commute with the JT part and cause a twofold degeneracy of each JT eigenvalue. This degeneracy is lifted by the anisotropic hopping term. The Hamiltonian is then mapped onto a new Hilbert space, which is isomorphic to an eigenspace of belonging to a fixed angular momentum eigenvalue j > 0. In this representation, the Hamiltonian depends explicitly on j and decomposes into a Holstein term and a residual JT interaction. While the ground state of the JT polaron is shown to belong to the sector j = 1/2, the Holstein polaron is obtained for the “unphysical” value j = 0. The new Hamiltonian is then subjected to a variational treatment, yielding the dispersion relations and effective masses for both kinds of polarons. The calculated polaron masses are in remarkably good agreement with recent quantum Monte Carlo data. The possible relevance of our results to the magnetoresistive manganite perovskites is briefly discussed. Received 6 July 2001     

Effect of temperature on polaron dynamics in poly-DNA

We investigate the effect of temperature on polaron dynamics in the framework of a tight-binding model. The dissociation of a polaron will become fast with the increase of temperature. There exists a crossover of the charge localization time from strong to weak temperature-dependence. Instead of the uniform motion at zero temperature, a polaron moves un-uniformly under a driven field at a finite temperature, which indicates a discrete hopping between base pairs. It is also found that the polaron motion is thermally activated. A high temperature will result in a fast movement of a polaron under a deriving field.     

Polarons in crystalline and non-crystalline materials

The current state of polaron theory as applicable to transition metal oxides is reviewed, including problems such as impurity conduction where disorder plays a role. An estimate is given of the conditions under which polaron formation leads to an enhancement of the mass but no hopping energy. The binding energy of a polaron to a donor or acceptor in narrow-band semiconductors is discussed. The experimental evidence about the conductivity of TiO 2 and NiO is reviewed. Impurity conduction in NiO and conduction in glasses containing transition metal ions is discussed and it is emphasized that the activation energy for hopping nearly all vanishes at low temperatures. Pollak's theory of a.c. impurity conductivity is reviewed and applied to the problem of dielectric loss in these materials.     

Electrical properties of flash-evaporated V2O5 films

Electrical properties of vanadium-pentoxide flash-evaporated films are reported. Transport parameters are investigated as functions of growth conditions and post-deposition treatments. The conduction mechanism is analyzed using the small polaron hopping model. The main features of the electrical conductivity such as the polaron hopping energy, the disorder energy term and the density of states are determined. Paper presented at 3rd Euroconference on Solid State Ionics, Teulada, Sardinia, Italy, Sept. 15–22, 1996     

Polarons in crystalline and non-crystalline materials

The current state of polaron theory as applicable to transition metal oxides is reviewed, including problems such as impurity conduction where disorder plays a role. An estimate is given of the conditions under which polaron formation leads to an enhancement of the mass but no hopping energy. The binding energy of a polaron to a donor or acceptor in narrow-band semiconductors is discussed. The experimental evidence about the conductivity of TiO₂ and NiO is reviewed. Impurity conduction in NiO and conduction in glasses containing transition metal ions is discussed and it is emphasized that the activation energy for hopping nearly all vanishes at low temperatures. Pollak's theory of a.c. impurity conductivity is reviewed and applied to the problem of dielectric loss in these materials.     

Theoretical prediction of intrinsic self-trapping of electrons and holes in monoclinic HfO2

We predict, by means of ab initio calculations, stable electron and hole polaron states in perfect monoclinic HfO2. Hole polarons are localized on oxygen atoms in the two oxygen sublattices. An electron polaron is localized on hafnium atoms. Small barriers for polaron hopping suggest relatively high mobility of trapped charges. The one-electron energy levels in the gap, optical transition energies and ESR g-tensor components are calculated.     

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.     

多原子半无限晶体中极化子的激发能量

研究多原子半无限晶体中电子与表面光学SO声子和体纵光学LO声子强耦合的极化子的激发态的性质。采用线性组合算符和幺正变换方法导出强耦合情形下极化子的基态能量、第一内部激发态能量和激发能量。结果表明,多原子半无限晶体中强耦合极化子的基态能量、第一内部激发态能量和激发能量不仅包含不同支LO声子和不同支SO声子与电子耦合的能量,而且还包含不同支LO声子之间和不同支SO声子之间相互作用贡献的附加能量。     

极性晶体中与形变势相互作用的表面极化子

有不少的极性晶体,电子与表面光学(SO)声子耦合强,但与表面声学(SA)声子耦合弱.研究电子与SO声子耦合强,与SA声子耦合弱的极性晶体中与形变势相互作用的表面极化子的性质.采用改进了的线性组合算符和微扰法导出了极性晶体中与形变势相互作用的表面极化子的有效哈密顿量.在计及电子在反冲效应中发射和吸收不同波矢的声子之间的相互作用时,讨论对表面极化子的有效哈密顿量、有效质量和有效相互作用势的影响.     

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.     

Boundary between coherent and noncoherent small polaron motion: Influence of the phonon hardening

The transition from band to hopping conductivity of small polaron is examined within Holstein's molecular crystal model. The conditions under which each of these mechanisms prevail are formulated in terms of the values of the coupling constant S and adiabatic parameter B. Particular attention was paid to the possible influence of the polaron induced modification of phonon spectrum.     

Magnetic transition and polaron crossover in a two-site single polaron model including double exchange interaction

A two-site double exchange model with a single polaron is studied using a perturbation expansion based on the modified Lang-Firsov transformation. The antiferromagnetic to ferromagnetic transition and the crossover from small to large polaron are investigated for different values of the antiferromagnetic interaction (J) between the core spins and the hopping (t) of the itinerant electron. Effect of the external magnetic field on the small to large polaron crossover and on the polaronic kinetic energy are studied. When the magnetic transition and the small to large polaron crossover coincide for some suitable range of J/t, the magnetic field has very pronounced effect on the dynamics of polarons. Received 1 June 2000     

极化子在正弦色散声子场中的性质

本文计及纵光学声子的色散,在正弦近似下,用微扰法了多原子晶体中极化子的基态能量,有效质量和自能。     

Crossover of large to small radius polaron in ionic crystals

The crossover of large to small radius polaron is studied in terms of the inverse-relaxation time and temperature.It is found that the small radius polaron exists at higher temperature than the large radius polaron.A formula which relates the inverse-relaxation time to the ratio of arbitrary temperature and Debye temperature of the crystal is derived.The polaron crossover temperatures in NaCl and KBr are found from plotted graphs.The straight line emerging at the Debye temperature T_d of a graph reflects the increase of the inverse relaxation time for increasing temperature up to the collapse of the small radius polaron.The relationship between the small and large radius polarons is found and known ratios of the effective and the bare masses of the electrons for the two substances are used to validate our results.The small radius polaron's mass is later compared with the mass obtained from the hopping formula and is found to be approximately equal.Finally,we point out that the crossover temperature is material-specific since it depends on the Debye and the effective dielectric function.