Coherent motion of a hole in a two-dimensional quantum antiferromagnet

The dispersion relation for the coherent propagation of a hole moving in a two-dimensional quantum antiferromagnet is discussed. The system is described by two model Hamiltonians, thet-J model and thet-t-J model, which have been used frequently to discuss strong electron-correlation effects present in high-T _c superconductors. The calculations are based on the introduction of a new wave function which is constructed by use of equations derived by Shraiman and Siggia. The different mechanisms for the coherent propagation, which are due to the spin fluctuation and the hopping terms of the Hamiltonian, are treated on the same footing. As a result of the inclusion of an effective hopping mechanism along spiral paths-first discussed by Trugman-the minimum of the band is somewhat changed compared to results recently obtained in the literature. For large values of the ratiot/J an inversion of the whole dispersion relation occurs. The overall shapes of the dispersion within both models are found to agree quite well, though for small values oft/J the bandwidth within thet-J model becomes significantly smaller than that of thet-t-J model.     

Influence of spin fluctuations in the ground state on the coherent motion of holes in high-T c superconductors

The coherent two-dimensional motion of a hole generated in a high-T _c superconductor at half-filling is discussed. The system is described by thet-J model which reduces to the Heisenberg antiferromagnet (HAF) at half-filling. Special attention is payed to the influence of spin fluctuations in the ground state on the hole motion. Spin fluctuations can be considered as deviations of the true ground state of the Heisenberg antiferromagnet from the Néel state. The calculations are based on the introduction of a new trial wave function. It generalizes a wave function which was originally proposed by Shraiman and Siggia for the hole motion in the Néel state. As a result, we find that the excitation energy for the hole has a bandwidth which is reduced by a factor 0.7 as compared to the case without spin fluctuations. Moreover, the dispersion relation contains cubic harmonics which are due to effective hopping processes to more distant than second-or third-nearest neighbors. For larger values of the ratiot/J the band is substantially deformed. We compare our theory with results obtained from the exact diagonalization of finite clusters and find good agreement.     

Single-hole state in half-filled 2D Hubbard model

Summary We have investigated the ground state of a single hole in the half-filled Hubbard model on a 2D square lattice using the coupled-cluster method. In particular we obtained an analytical expression of the hole energy dispersion function ɛ(k) which is consistent with earlier studies on thet-J model in the strong-coupling limit. An appreciable discrepancy on the hole energy bandwidth is, however, observed between the Hubbard model and thet-J model. We believe that this discrepancy is due to the absence of the three-site interaction term in thet-J model.     

Unitary transformation treatment of a single hole in an Ising antiferromagnet

The behavior of a single hole in a two-dimensional Ising antiferromagnet (t-J ^z model), is studied in the generalized Dyson-Maleev representation, where the spins are mapped on boson operators and the hole is described as a spinless fermion. The formal similarity with Fröhlich's polaron Hamiltonian suggests that thet-J ^z model can be approximately diagonalized by means of two successive unitary transformations, analogous to those used by Lee, Low, and Pines in their intermediate-coupling treatment of the polaron. Our approach yields an upper bound to the exact ground state energy, as well as the corresponding ground state eigenvector. Fork=0 our energy bound is remarkably close to the result of the self-consistent Born approximation over a wide range of the coupling parameter, which includes the range typically assumed for the high-T _c materials. The ground state eigenvector is used to calculate the spatial distribution of bosons (spin deviations) surrounding the hole. Here our results are qualitatively very similar to those obtained in previous work, showing that our ground state eigenvector accounts quite well for the small size of the “spin polaron” in thet-J ^z model.     

Electronic charge distributions and correlations in highT c superconducting compounds

Calculations on negatively charged planar Cu _n O _m clusters are reported. Starting from a self-consistent field calculation within a good Gaussian-type orbital basis set, correlations are included by using the Local Ansatz. A charge analysis reveals that the Cu 3d occupation is 9.5, in close agreement with Local Spin Density calculations. The electrons in the formal ((CuO₂)^2–) _n entities are delocalized between Cu and O sites and strongly correlated. Our findings do not agree with the assumption of localized Cu²⁺ spins which lead to thet-J model. Spin correlations indicate strong short-range antiferromagnetic order even when additional electrons are removed. For them, there is no difference between O and Cu sites.     

Theory of the electronic structure and spin susceptibility of La2−x SrxCuO4

We solve the problem of the effect of strong electron correlations on the homogeneous spin susceptibility of current carriers in CuO₂ planes. We show that the dependence of the spin susceptibility χ(T) of high-T _c superconductors of the La_2−x Sr_xCuO₄ type on temperature and the doping index x can be explained fairly well by the two-band model suggested earlier (the singlet-correlated oxygen band plus the lower Hubbard band of copper). The model has features in common with the phenomenological t-J model but cannot be reduced to the latter completely. In contrast to the t-J model, the density of states of the oxygen holes has a peak near the bottom of the band. It is the presence of this peak together with the non-Fermi-liquid properties that explain the unusual behavior of the spin susceptibility of La_2−x Sr_xCuO₄. Zh. éksp. Teor. Fiz. 112, 1763–1777 (November 1997)     

Bipolaronic superconductivity in antiferromagnets

As a model of the cuprate superconductors, we have studied thep hole motion in a planar antiferromagnetic (AFM) background and ac-axis boson field. The indirect coupling between thed spins through thep holes is considered. In a range of the hole concentration, the indirect Cu–Cu interaction enhances the planar AFM coupling though it destroys the weakc-axis AFM order. At higher concentrations, the compensation of thed spins by thep holes occurs. For the strongp-d exchange coupling, thep holes can pair to form small magnetic bipolarons in the enhanced planar AFM background. The in-plane motion of the bipolarons is independent of thec-axis motion assisted by bosons. The superconducting properties of the cuprate superconductors are determined by a 2+1 dimensional bipolaron Hamiltonian. The results obtained from our model are consistent with the observations on the cuprate superconductors.     

Properties of the t-J model in the dynamical mean field theory: One-particle properties in the antiferromagnetic phase

We study the one-particle properties of the t-J model within the framework of Vollhardt's dynamical mean field theory. By introducing an AB-sublattice structure we explicitly allow for a broken symmetry for the spin degrees of freedom and are thus able to calculate the one-particle spectral function in the antiferromagnetic phase. We observe surprisingly rich structures in the one-particle density of states for T < T _N at finite doping up to 15%. These structures can be related to the well known results for one single hole in the Néel background. We are thus able to establish the relevance of this at a first sight academic limit to physical properties of the t-J model with a finite density of holes in the thermodynamical limit.     

On the spectral function of a hole in a one-dimensional quantum antiferromagnet

We discuss the spectral function of a single hole moving in a one-dimensional quantum antiferromagnet. The latter is described by an anisotropic version of thet-J model, wheret is the hopping matrix element. We introduce two independent coupling parametersJ andJ for the Ising and the transverse part of the Heisenberg exchange. Strong electronic correlations which are incorporated in the model prevent the use of usual diagrammatic techniques for dynamic Green functions based on Wick's theorem. For that reason a new projection technique for general correlation functions in terms of cumulants is used. We consider the case of max. For the case of small transverse coupling relative to the Ising part, we give exact expressions for the one hole correlation function. In the limit of vanishing spin fluctuations our result reduces to earlier calculations of the motion of a hole in a one-dimensional Néel state. However, the inclusion of the spin fluctuations leads to drastic modifications of the spectral function.     

Spin-correlations and low lying excited states of the spin-1/2 Heisenberg antiferromagnet on a square lattice

The ground state and the lowest excited states of the spin 1/2-Heisenberg model are investigated by exact diagonalization and variational Monte Carlo techniques. Our trial state represents a generalization of a wave function introduced by Hulthen, Kasteleijn and Marshall. The long range character of the spin-correlation function is in excellent agreement with exact diagonalization and also with recent neutron scattering results for La₂CuO₄. The asymptotic behavior of the spin-correlation function is found to differ from spin-wave theory. From the exact (N<=20 spins) and variational (N<=400) ground state energies we determine as asymptotic values 1.3025 and 1.288, respectively. We calculate the dispersion for the spin-wave excitations and identify an excited triplet which becomes degenerate with the ground state in the thermodynamic limit. This triplet state allows spontaneous symmetry breaking to occur atT=0 K. Quantum fluctuations reduce the sublattice magnetization to an effective value of 0.195 (3) as compared to the Néel-state value of 1/2.     

Effective Hubbard model for Zn-doped CuO2 plane

In the framework of the cell-perturbation method for the original p-d model an effective two-band Hubbard model for the CuO₂ plane with Zn impurities is derived. Zn impurities are modelled by Wannir oxygen one-hole states at vacant Cu sites. The model is based on the results of band structure calculations carried out within the local-density approximation. Further reduction to an extended t-J model shows a large ferromagnetic superexchange interaction between the Cu spin with the nearest virtual oxygen spin in the Zn cell. Received 17 November 1998     

Local spin magnetization around the Zn ion which is doped in the CuO2 plane

The local static spin susceptibility at neighbor sites from vacant Cu in the CuO₂ plane was obtained. Calculations were performed using one of the variants of the memory function method. Charge-transfer and spin-flip correlation functions were expressed in the framework of the T-matrix formalism in terms of the corresponding Green functions for the ideal t-J model on the square lattice. The text was submitted by the author in English.     

Exchange and spin-fluctuation mechanisms of superconductivity in cuprates

A microscopic theory of superconductivity is considered in the framework of the Hubbard p-d model for the CuO₂ plane. The Dyson equation is derived in the nonintersecting diagram approximation using the projection technique for the matrix Green function of the Hubbard operator. The solution of the equation for the superconducting gap shows that interband transitions for Hubbard subbands lead to antiferromagnetic exchange pairing as in the t-J model, while intraband transitions additionally lead to spin-fluctuation pairing of the d-wave type. The calculated dependences of the superconducting transition temperature on the hole concentration and of the gap on the wave vector are in qualitative agreement with experiments.     

Integrable and nonintegrable classical spin clusters

The nonlinear dynamics is investigated for a system ofN classical spins. This represents a Hamiltonian system withN degrees of freedom. According to the Liouville theorem, the complete integrability of such a system requires the existence ofN independent integrals of the motion which are mutually in involution. As a basis for the investigation of regular and chaotic spin motions, we have examined in detail the problem of integrability of a two-spin system. It represents the simplest autonomous spin system for which the integrability problem is nontrivial. We have shown that a pair of spins coupled by an anisotropic exchange interaction represents a completely integrable system for any values of the coupling constants. The second integral of the motion (in addition to the Hamiltonian), which ensures the complete integrability, turns out to be quadratic in the spin variables. If, in addition to the exchange anisotropy also singlesite anisotropy terms are included in the two-spin Hamiltonian, a second integral of the motion quadratic in the spin variables exists and thus guarantees integrability, only if the model constants satisfy a certain condition. Our numerical calculations strongly suggest that the violation of this condition implies not only the nonexistence of a quadratic integral, but the nonexistence of a second independent integral of motion in general. Finally, as an example of a completely integrableN-spin system we present the Kittel-Shore model of uniformly interacting spins, for which we have constructed theN independent integrals in involution as well as the action-angle variables explicitly.     

Magnetic excitations in antiferromagnetic Bi<Subscript>2</Subscript>CuO<Subscript>4</Subscript>

Magnetic excitations in the antiferromagnetic Bi₂CuO₄ (T _N =42K) are investigated on the basis of anisotropic exchange interaction between spins of Cu²⁺ ions. We calculate the dispersion curves and evaluate the intensity of the inelastic neutron scattering by spin wave excitations. Spin contraction at OK and the effect of spin wave interaction are studied.     

On interlay between the magnetic susceptibilities of localized and itinerant electrons in hole-doped HTSCs

In the framework of the singlet-correlated motion of holes over oxygen sites in CuO₂ layers, a formula for the dynamic spin susceptibility has been derived taking into account the strong correlation between the magnetizations of the spins of the collective holes and localized moments on copper sites. The calculated behavior of the imaginary part of the susceptibility as a function of the frequency and wave vector is consistent with the available experimental data on the inelastic neutron scattering. The plot of the dispersion of the collective spin modes over the entire Brillouin zone is proposed.     

Theory of a single Oxygen hole propagating in Sr2CuO2Cl2: the spin of the quasiparticles in CuO2 planes

Recent photoemission experiments have measured E vs. k for a single hole propagating in antiferromagnetically aligned Sr₂CuO₂Cl₂. Comparisons with (i) the t - t′ - J model, for which the carrier is a spinless vacancy, and (ii) a strong-coupling version of the three-band Emery model, for which the carrier is a S = 1/2 hole moving on the Oxygen sublattice, have demonstrated that if one wishes to describe the quasiparticle throughout the entire first Brillouin zone the three-band model is superior. Here we present a new variational wave function for a single Oxygen hole in the three-band model: it utilizes a classical representation of the antiferromagnetically ordered Cuspin background but explicitly includes the quantum fluctuations of the lowest energy doublet of the Cu-O-Cu bond containing the Oxygen hole. We find that this wave function leads to a quasiparticle dispersion for physical exchange and hopping parameters that is in excellent agreement with the measured ARPES data. We also obtain the average spin of the Oxygen hole, and thus deduce that this spin is only quenched to zero at certain wave vectors, helping to explain the inadequacy of the t - t′ - J model to match the experimentally observed dispersion relation everywhere in the first Brillouin zone.     

Charge Carrier Dynamics in Zn-Doped Cuprates

We have measured the static magnetic susceptibility, the resistivity and muon spin relaxation (⁺SR) spectra of Zn and Sr doped La₂CuO₂. Our data show that non-magnetic Zn impurities lead to an increase of the Néel temperature T _N in weakly hole doped compounds. This increase of T _N correlates with an increase of the resistivity. The analysis of our data strongly suggests that the hole mobility is the most important source for the strong suppression of long range antiferromagnetic order in La_2–x Sr _x CuO₄.