Polaron formation and hopping conductivity in the Holstein-Hubbard model

On the basis of the Holstein-Hubbard model the formation of polarons at finite densities is investigated by means of a variational approach appropriate for describing squeezing and correlation effects. An effective Hubbard model for the polarons is derived, where the correlations are treated within the slave-boson saddlepoint approximation. For low enough phonon frequencies, with increasing coupling an abrupt self-trapping transition from light to heavy polarons is found. With increasing density the squeezing effect increases, and the transition is shifted to higher couplings. In the case of an effective Coulomb repulsion, the self-trapping transition is shifted to lower couplings with increasing Hubbard interaction, and the effective polaron mass below the transition is enhanced. In the heavy polaron regime, the frequency-dependent polaron hopping conductivity is calculated. There occur qualitative finite-density and correlation effects on the zero-temperature absorption spectrum which are discussed with respect to their possible relevance to the midinfrared absorption in high-T _c superconductors.     

Diffusive, super-diffusive and ballistic transport in the long-range correlated 1D Anderson model

In this paper, we study the 1D Anderson model with long-range correlated on-site energies. This diagonal-correlated disorder is considered in such a way that the random sequence of site energies ε_n has a 1/k^α power spectrum, where k is the wave-vector of the modulations on the random sequence landscape. Using the Runge-Kutta method to solve the time-dependent Schrödinger equation, we compute the participation number and the Shannon entropy for an initially localized wave packet. We observe that strong correlations can induce ballistic transport associated with the emergence of low-energy extended states, in agreement with previous works in this model. We further identify an intermediate regime with super-diffusive spreading of the wave-packet.     

Sub-picosecond photo-induced melting of a charge-ordered state in a perovskite manganite

Ultrafast melting of a charge-ordered state has been observed in the photo-irradiated colossal magnetoresistive compound Pr_0.7Ca_0.3MnO₃. Pump-and-probe spectroscopy experiments reveal the formation of a conducting phase with typical features of an insulator–metal transition (IMT) after less than 1 ps. This phase is metastable and can be maintained for about 1 μs unless it is stabilized persistently into a pathlike metallic region by an electric field. Although laser-induced lattice heating may play a role in the initial excitation, electronic correlations are the dominant effect which leads to the formation of the metallic state upon the breakdown of the charge-ordered state. Received: 26 January 2000 / Published online: 16 June 2000     

The three-particle ladder approximation as a new approach towards a general theory of electron-correlation effects inCVV Auger-electron and appearance-potential spectroscopy

Due to their sensitivity to electron-correlation effects,CVV Auger-electron (AES) and appearance-potential spectroscopy (APS) can provide useful information on the electronic structure of solids. Correlations among the valence-band electrons (VV correlations) as well as correlations between the valence-band and the core electrons (CV correlations) are responsible for a variety of effects. StrongVV correlations are well known to give rise to sharp satellites in the spectra, which are related to localized two-hole (electron) final states. On the other hand, the screening of the core-hole potential in the initial state for AES, the sudden response of the valence-band electrons after the destruction of the core hole, and, for APS, the scattering of the valence-band electrons at the core hole are all consequences ofCV correlations. Up to now, however, little is known about the combined influence of both types of correlations on the spectra. We present a new theoretical approach that refers to the general case of a model system with arbitrary band-filling and arbitrary strengths ofVV as well asCV correlations. Remaining restrictions and simplifications concerning the degeneracy of the valence band, the transition matrix elements, etc. can be improved systematically. Of course, this generality can only be achieved at the expense of inevitable approximations in the theoretical formulation. The AES and APS intensities are given by properly defined three-particle Green functions, which are determined by use of a diagrammatic vertex-correction method that is based on the three-particle ladder approximation, which is the main idea of our approach. It is a direct generalization of the two-particle ladder approximation, which in the past has been applied for the calculation of two-particle Green functions that are related to the AES and APS intensities, ifCV correlations can be neglected.     

Quantitative Model of Large Magnetostrain Effect in Ferromagnetic Shape Memory Alloys

A quantitative model describing large magnetostrain effect observed in several ferromagnetic shape memory alloys such as Ni₂MnGa is briefly reported. The paper contains an exact thermodynamic consideration of the mechanical and magnetic properties of similar type materials. As a result, the basic mechanical state equation including magnetic field effect is directly derived from a general Maxwell relation. It is shown that the magnetic field induced deformation effect is directly connected with the strain dependence of magnetisation. A simple model of magnetisation and its dependence on the strain is considered and applied to explain the results of experimental study of large magnetostrain effects in Ni₂MnGa.     

Electron-phonon coupling and longitudinal sound velocity of La0.5Ca0.5MnO3

In this paper, the microscopic theory of the relative change in velocity of sound with temperature of La_0.5Ca_0.5MnO₃ is reported. The phonon Green function is calculated using the Green function technique of Zubarev in the limit of zero wave vector and low temperature. The lattice model electronic Hamiltonian in the presence of the phonon interaction with hybridization between the conduction electrons and the l-electrons is used. The relative change in velocity of sound at various temperatures is studied for different model parameters, namely the position of the l-level, the effective phonon coupling strength and hybridization strength. The phonon anomalies observed experimentally at different temperatures are explained theoretically. An abrupt change in velocity at Neel temperature (T_N) is observed clearly. It is observed that different parameters influence the velocity of sound.     

Intrinsic inhomogeneity and non-linear conduction in charge-ordered Bi0.5Ca0.4Sr0.1MnO3

Systematic studies of X-ray, magnetic, electronic transport, and elastic properties have been performed on polycrystalline Bi_0.5Ca_0.4Sr_0.1MnO₃ sample. The sample exhibits charge ordering (CO) state below T_CO (=304 K), accompanied by a distinct maximum in magnetization. The softening of Young's modulus in the vicinity of T_CO indicates that there is a strong coupling of electron-phonon due to Jahn-Teller (JT) effect. The dynamic ferromagnetic spin correlations are observed at high temperatures above T_CO, which are replaced by antiferromagnetic (AFM) spin fluctuations at a concomitant CO transition. Below 32 K, a spin-glass (SG) state dominates at low temperatures. The voltage-current (V-I) characteristics measurement results indicate that the non-linear conduction starts above a threshold current, giving rise to a region of negative differential resistance (NDR). The origin of the non-linear conduction is discussed in view of current induced collapse of CO state associated with phase-separation mechanism.     

Sound velocity in La0.5Ca0.5MnO3

In this Letter the microscopic theory of the relative change in velocity of sound with temperature of La_0.5Ca_0.5MnO₃ is reported. The phonon Green function is calculated using the Green function technique of Zubarev in the limit of zero wave vector and low temperature. The lattice model electronic Hamiltonian in the presence of the phonon interaction with hybridization between the conduction electrons and the l-electrons is used. The relative change in velocity of sound at various temperatures is studied for different model parameters namely the position of the l-level, the effective phonon coupling strength and hybridization strength. The phonon anomalies observed experimentally at different temperatures are explained theoretically. An abrupt change in velocity at Neel temperature (TN) is observed clearly. It is observed that different parameters influence the velocity of sound.     

Spin excitations in Kondo insulator YbB12

Cluster based analysis show that the observable three-level YbB₁₂ spin excitations character can be reproduced in the framework of the asymmetric variant of periodic Anderson model with a singlet ground state and two electrons per site. For the macroscopic system the effective Hamiltonian with the direct f-f exchange is justified and the dynamic spin susceptibility of f-electrons is found. It is shown that the lowest spin excitation dispersion has minimum at the antiferromagnetic vector as observed in the experiment. The distinctive feature of analysis is the using of singlet and triplet basis operators.     

Influence of surface roughness and contact load on friction coefficient and scratch behavior of thermoplastic olefins

To study the effects of surface roughness and contact load on the friction behavior and scratch resistance of polymers, a set of model thermoplastic olefins (TPO) systems with various surface roughness (R_a) levels were prepared and evaluated. It is found that a higher R_a corresponds to a lower surface friction coefficient (μ_s). At each level of R_a, μ_s gets larger as contact load increases, with a greater increase in μ_s as R_a level increases. It is also observed that with increasing contact load and increasing R_a, the μ_s tend to level off. In evaluating TPO scratch resistance, a lower μ_s would delay the onset of ductile drawing-induced fish-scale surface deformation feature, thereby raising the load required to cause scratch visibility. However, as the contact load is further increased, the μ_s evolves to become scratch coefficient of friction (SCOF) as significant sub-surface deformation and tip penetration occur and material displacement begins, i.e., ploughing. No dependence of R_a and μ_s on the critical load for the onset of ploughing is observed. In this work, the distinction between μ_s and SCOF will be illustrated. Approaches for improving scratch resistance of polymers via control of R_a are also discussed.     

Orbital correlations in doped manganites

We review our recent X-ray scattering studies of charge and orbital order in doped manganites, with specific emphasis on the role of orbital correlations in Pr_1-xCa_xMnO₃. For x=0.25, we find an orbital structure indistinguishable from the undoped structure and long-range orbital order at low temperatures. For dopings 0.3≤x≤0.5, we find scattering consistent with a charge and orbitally ordered CE-type structure. While in each case the charge order peaks are resolution limited, the orbital order exhibits only short-range correlations. We report the doping dependence of the correlation length and discuss the connection between the orbital correlations and the finite magnetic correlation length observed on the Mn³⁺ sublattice with neutron-scattering techniques. The physical origin of these domains, which appear to be isotropic, remains unclear. We find that weak orbital correlations persist well above the phase transition, with a correlation length of 1–2 lattice constants at high temperatures. Significantly, we observe similar correlations at high temperatures in La_0.7Ca_0.3MnO₃, which does not have an orbitally ordered ground state, and we conclude that such correlations are robust to variations in the relative strength of the electron–phonon coupling. Received: 22 May 2001 / Accepted: 4 July 2001 / Published online: 5 October 2001     

Positron wave function in ReO3 by the APW method

The wave function of a positron in ReO₃ is calculated using the augmented-plane-wave method. Due to the loosely-packed structure of ReO₃, the ground-stateГ ₁ wave function exhibits a marked anisotropy particularly around the oxygen ions, and a large fraction of a positron is distributed in the interstitial region. Experimental results of the positron annihilation 2γ correlations and the positron annihilation rates in ReO₃ are discussed based on the positron wavefunction.     

Short-range spin correlations and pseudogap in underdoped cuprates

In this paper we show that local spin-singlet amplitude with d-wave symmetry can be induced by short-range spin correlations even in the absence of pairing interactions. In the present scenario for the pseudogap, the normal state pseudogap is caused by the induced local spin-singlet amplitude due to short-range spin correlations, which compete in the low energy sector with superconducting correlations to make T_c go to zero near half-filling.     

Dehydration of isopropyl alcohol used as an indicator of the type and strength of catalyst acid centres

The subject of our studies was determination of the kind and strength of the catalyst acid centres on isopropyl alcohol conversion. The investigations were carried out for two groups of catalysts: typical Lewis acids γ-Al₂O₃ and ZrO₂ and Brønsted acids: H₃PW₁₂O₄₀ and H₃PMo₁₂O₄₀. Considerable differences between Lewis and Brønsted acids in the conversion of isopropyl alcohol were observed. The influence of Brønsted acid centres was studied for a group of catalysts with different strength: mixtures of two different heteropolyacids. It was observed that the increasing strength of Brønsted acids centres leads to higher catalytic activity but it does not significantly affect the activation energy of dehydration to propene.     

A new approach to electron-electron interactions in strongly correlated systems at arbitrary spin-polarization and temperature

The uniform electron fluid is the reference model for density functional calculations. Even for this system, many-body perturbation theory, and related methods become questionable when the density parameter r_s exceeds unity. Hence, quantum Monte Carlo (QMC) simulation has been almost the only applicable method. We review a new approach, which uses a mapping of the quantum fluid to a classical Coulomb fluid, based on density-functional concepts. It is applicable at finite temperatures and arbitrary spin polarizations as well, and correctly recovers even the logarithmic terms in the exchange and correlations energies close to T=0. We show by detailed comparison with available QMC data that the method yields accurate pair-distribution functions, spin-dependent energies, static local-field factors, Landau parameter-based quantities like m∗ and g∗, for strongly coupled electron fluids.     

Study of the magnetization and transport properties of the La(2+x)/3Sr(1−x)/3Mn1−xCrxO3 (0≤x≤0.2) system

The samples with the Mn³⁺/Mn⁴⁺ ratio fixed at 2:1 La_(2+x)/3Sr_(1−x)/3Mn_1−xCr_xO₃ (0≤x≤0.20) have been prepared. The magnetic, electrical transport, and magnetoresistance properties have been investigated. Remarkable transport and colossal magnetoresistance (CMR) effect, as well as cluster glass (CG) behaviors have been clearly observed in the samples studied. It was found that the Curie temperature T_c and insulator−metal transition temperature T_p1 are strongly affected by Cr substitution. The experiment observations are discussed by taking into account the variety of tolerance factors t; the effects of A-site radius 〈r_A〉 and the A-site mismatch effect (σ²).     

Magnetic correlations in heavy fermion CeAl3 compound

To study the effect of hybridization on inter-ion correlations the measurements of the intensity of the quasielastic scattering on momentum transfer in Ce_0.9Y _0.1Al₃, Ce_0.9La_0.1Al₃ and CeAl₃ have been performed. Some hints that quasielastic magnetic scattering more sensitive to regularity in rare-earth sublattice than to the hybridization have been obtained. We also get some indications on the presence of ferromagnetic inter-ion correlations. In a contrast to quasielastic scattering the inelastic part of spectra is very sensitive to the hybridization.     

Quantitative model of large magnetostrain effect in ferromagnetic shapell memory alloys

A quantitative model describing the large magnetostrain effect observed in several ferromagnetic shape memory alloys such as Ni₂MnGa is briefly reported.The paper contains an exact thermodynamic consideration of the mechanical and magnetic properties of similar types of materials. As a result, the basic mechanical state equation including magnetic field effect is directly derived from a general Maxwell relation. It is shown that the magnetic field induced deformation effect is directly connected with the strain dependence of magnetization. A simple model of magnetization and its dependence on the strain is considered and applied to explain the results of experimental study of large magnetostrain effects in Ni₂MnGa. Received 29 September 1999     

Spin-spin correlations in the insulating and metallic phases of the Mott system V 2 O 3

The magnetic response in V ₂ O ₃ has been investigated using polarised neutron scattering with polarisation analysis. Measurements were carried out at three temperatures corresponding to the antiferromagnetic insulating ground state, the metallic phase and the high temperature metallic phase. At the first order metal insulator transition there is a dramatic change in the magnetic response with the metallic and high temperature metallic phases being characterised by ferromagnetic spatial correlations of the paramagnetic response. The establishment of ferromagnetic correlations at the metal insulator transition accounts for the abrupt jump in the uniform susceptibility. It is proposed that the differentiation of the V-V distances across the edges of VO ₆ octahedra is of critical importance for the change in electronic conductivity but also for the establishment of the spatial correlations. The gradual high temperature evolution of the conductivity then occurs by the reduction in the vanadium d overlap brought about by thermal expansion. The first order reduction in atomic volume which occurs on the establishment of the metallic phase results from an instability of the vanadium local moment arising from the change in electronic structure. Received 7 April 1999