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.     

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.     

Generalized adiabatic polaron hopping: Meyer-Neldel compensation and Poole-Frenkel behavior

The commonly employed adiabatic treatment of polaron hopping is extended to treat the continuous alteration of a carrier wave function with the atoms' movements and a carrier's long-range interaction with a polar surrounding. These features, respectively, introduce carrier-induced softening of the atoms' vibrations and a hopping activation energy that depends on hopping distance. The Meyer-Neldel compensation effect results from carrier-induced softening of vibrations. Poole-Frenkel behavior emerges for electric-field driven polaron hopping in ionic and polar media.     

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.     

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.     

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.     

Ionic polarons in solid electrolytes

Small polaron theory is used to calculate the activation energy of cationic hopping in solid electrolytes. The numerical results show a small activation energy for materials which have forms which are good super ionic conductors, and large for those which have not.     

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     

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.     

Sr-doping effects on conductivity,charge transport,and ferroelectricity of Ba_(0.7)La_(0.3)TiO_3 epitaxial thin films

Sr-doped Ba_0.7La_0.3TiO₃(BSLTO)thin films are deposited by pulsed laser deposition,and their microstructure,conductivity,carrier transport mechanism,and ferroelectricity are systematically investigated.The x-ray diffraction measurements demonstrate that Sr-doping reduces the lattice constant of BSLTO thin films,resulting in the enhanced phonon energy in the films as evidenced by the Raman measurements.Resistivity-temperature and Hall effect measurements demonstrate that Sr can gradually reduce electrical resistivity while the electron concentration remains almost unchanged at high temperatures.For the films with semiconducting behavior,the charge transport model transforms from variable range hopping to small polaron hopping as the measurement temperature increases.The metalic conductive behaviors in the films with Sr=0.30,0.40 conform to thermal phonon scattering mode.The difference in charge transport behavior dependent on the A-site cation doping,is clarified.It is revealed that the increasing of phonon energy by Sr doping is responsible for lower activation energy of small polaron hopping,higher carrier mobility,and lower electrical resistivity.Interestingly,the piezoelectric force microscopy(PFM)results demonstrate that all the BSLTO films can exhibit ferroelectricity,especially for the room temperature metallic conduction film with Sr=0.40.These results imply that Sr-doping could be a potential way to explore ferroelectric metal materials for other perovskite oxides.     

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.     

Electronic transport mechanisms in tetraphenyleprophyrin thin films

Thermally-evaporated thin films of tetraphenylporphyrin, TPP, with thickness range from (175 to 735) nm had been prepared. Annealing temperatures ranging from (273–473) K do not influence the amorphous structure of these films. The influence of environmental conditions: film thickness, temperature and frequency on the electrical properties of TPP thin films had been reported. It was found that dc conductivity increases with increasing temperature and film thickness. The extrinsic conduction mechanism is operating in temperature range of (293–380) K with activation energy of 0.13 eV. The intrinsic one is in temperatures >380 K via phonon assisted hopping of small polaron with activation energy of 0.855 eV. The ac electrical conductivity and dielectric relaxation in the temperature range (293–473) K and in frequency range (0.1–100) kHz had been also studied. It had been shown that theoretical curves generated from correlated barrier hopping (CBH) model gives the best fitting with experimental results. Analysis of these results proved that conduction occurs at low temperatures (300–370) K by phonon assisted hopping between localized states and it is performed by single polaron hopping process at higher temperatures. The temperature and frequency dependence of both the real and imaginary parts of dielectric constant had been reported.     

Compositional dependence of the electrical conductivity of calcium vanadate glassy semiconductors

Scanning electron microscopy (SEM), X- ray diffraction (XRD), density (d), oxygen molar volume (V_m) and dc conductivity of different compositions of calcium vanadate glasses are reported. SEM exhibits a surface without any presence of a microstructure which is a characteristic of the amorphous phase. The overall features of these XRD curves confirm the amorphous nature of the present glasses. Density was observed to decrease with an increase in V₂O₅ content. The experimental results were analyzed with reference to theoretical models existing in the literature. It has been observed that the high-temperature conductivity data are consistent with Mott's nearest-neighbor hopping model. However, both Mott variable-range hopping (VRH) and Greaves intermediate range hopping models are found to be applicable. The hopping at high temperatures in the calcium vanadate glasses occurs by non-adiabatic process in contrast to the vanadate glasses formed with conventional network formers. The hopping model of Schnakenberg can predict the temperature dependence of the conductivity data. The percolation model of Triberis and Friedman applied to the small polaron hopping (SPH) regime is also consistent with data. The various model parameters such as density of states, hopping energy, etc., obtained from the best fits were found to be consistent with the glass compositions.     

Contribution of polaron hopping to the electron paramagnetic resonance linewidth in La1−xCaxMnO3 and related materials

We analyze the contribution of polaron hopping to the electron paramagnetic resonance linewidth in La_1−xCa_xMnO₃ and related materials. The material is assumed to be in the paramagnetic phase and the conductivity is associated with the activated polaron hopping. It is also assumed that the adiabatic, small polaron picture is appropriate so that the conductivity varies as exp[−E_a/T]/T, where E_a denotes the polaron activation energy. The polaron contribution to the linewidth is given by the expression C[χ₀(T)/χ(T)]exp[−E_a/T] where χ₀(T) is the Curie susceptibility (∼1/T), χ(T) is the measured susceptibility and C is a material-dependent parameter. Various experimental studies reporting polaron contributions to the linewidth are discussed. It is pointed out that fitting the linewidth to the functional form ΔH₀+(A/T)exp[−E_a/T] is not physically justified. In the high temperature–mean field regime, the exchange narrowed width, (1−Θ/T)k(∞), where Θ is the paramagnetic Curie temperature, replicates the exponential functional form with reasonable values for the activation energy. From previous measurements of the conductivity that showed activated polaron hopping as the leading transport mechanism, we concluded that the linewidth in La_0.7Ca_0.3MnO₃ is a sum of exchange narrowing and one-phonon spin–lattice terms with no evidence of a contribution from polaron hopping or band transport as had been previously proposed. A similar conclusion is reached for La_0.8Ca_0.2MnO₃, nanometer-sized La_0.9Ca_0.1MnO₃, and La_0.9Te_0.1MnO₃.     

Influence of triplet states on the spectrum of collective spin-polaron excitations in a 2D kondo lattice

The normal and superconducting phases of the ensemble of spin polarons in a two-dimensional Kondo lattice have been considered under the conditions when the hopping integral is comparable to the s-d exchange interaction energy. The polaron excitation spectrum and the superconducting transition temperature have been found taking into account upper triplet states. The change in the concentration dependence of the critical temperature of the transition to the superconducting phase with the relation between the hopping integral and the integral of the s-d exchange coupling has been analyzed.     

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.     

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.     

EPR investigation of nanosized La0.67Ca0.33MnO3−δ manganites

We report an electron paramagnetic resonance (EPR) investigation of the spin dynamics in the paramagnetic regime of nanosized La_0.67Ca_0.33MnO_3?δ manganites. The temperature dependences of the EPR line width and integral intensity have been analyzed in terms of the bottlenecked spin relaxation and small polaron hopping scenarios. The exchange coupling integral between Mn³⁺ and Mn⁴⁺ ions and the polaron activation energy decrease with the reduction of grain size. A discussion is given concerning the factors which could explain the observed changes.