Derivation of effective spin models from a three band model for CuO_2-planes

The derivation of effective spin models describing the low energy magnetic properties of undoped CuO_2-planes is reinvestigated. Our study aims at a quantitative determination of the parameters of effective spin models from those of a multi-band model and is supposed to be relevant to the analysis of recent improved experimental data on the spin wave spectrum of La_2CuO_4. Starting from a conventional three-band model we determine the exchange couplings for the nearest and next-nearest neighbor Heisenberg exchange as well as for 4- and 6-spin exchange terms via a direct perturbation expansion up to 12th (14th for the 4-spin term) order with respect to the copper-oxygen hopping t_pd. Our results demonstrate that this perturbation expansion does not converge for hopping parameters of the relevant size. Well behaved extrapolations of the couplings are derived, however, in terms of Pade approximants. In order to check the significance of these results from the direct perturbation expansion we employ the Zhang-Rice reformulation of the three band model in terms of hybridizing oxygen Wannier orbitals centered at copper ion sites. In the Wannier notation the perturbation expansion is reorganized by an exact treatment of the strong site-diagonal hybridization. The perturbation expansion with respect to the weak intersite hybridizations is calculated up to 4th order for the Heisenberg coupling and up to 6th order for the 4-spin coupling. It shows excellent convergence and the results are in agreement with the Pade approximants of the direct expansion. The relevance of the 4-spin coupling as the leading correction to the nearest neighbor Heisenberg model is emphasized.Comment: 27 pages, 10 figures. Changed from particle to hole notation, right value for the charge transfer gap used; this results in some changes in the figures and a higher value of the ring exchang

Ferroelectric properties of charge-ordered alpha-(BEDT-TTF)2I3

A detailed investigation of the out-of-plane electrical properties of charge-ordered alpha-(BEDT-TTF)2I3 provides clear evidence for ferroelectricity. Similar to multiferroic alpha-(BEDT-TTF)2Cu[N(CN)2]Cl, the polar order in this material is ascribed to the occurrence of bond- and site-centered charge order. Dielectric response typical for relaxor ferroelectricity is found deep in the charge-ordered state. We suggest an explanation in terms of the existence of polar and nonpolar stacks of the organic molecules in this material, preventing long-range ferroelectricity. The results are discussed in relation to the formation or absence of electronic polar order in related charge-transfer salts.Comment: 8 pages, 4 figures. Revised version as accepted for publication in Phys. Rev.

Bound States for a Magnetic Impurity in a Superconductor

We discuss a solvable model describing an Anderson like impurity in a BCS superconductor. The model can be mapped onto an Ising field theory in a boundary magnetic field, with the Ising fermions being the quasi-particles of the Bogoliubov transformation in BCS theory. The reflection S-matrix exhibits Andreev scattering, and the existence of bound states of the quasi-particles with the impurity lying inside the superconducting gap.Comment: 7 pages, Plain Te

Surface vs. bulk Coulomb correlations in photoemission spectra of perovskites

Recent photoemission spectra of the perovskite series Sr$_x$Ca$_{1-x}$VO$_3$ revealed strong modifications associated with surface contributions. To study the effect of Coulomb correlations in the bulk and at the surface the quasi-particle spectra are evaluated using the dynamical mean field theory. It is shown that as a result of the reduced coordination number of surface atoms correlation effects are stronger at the surface than in the bulk, in agreement with experiment.Comment: 4 pages 3 figure

Hole dynamics in generalized spin backgrounds in infinite dimensions

We calculate the dynamical behaviour of a hole in various spin backgrounds in infinite dimensions, where it can be determined exactly. We consider hypercubic lattices with two different types of spin backgrounds. On one hand we study an ensemble of spin configurations with an arbitrary spin probability on each sublattice. This model corresponds to a thermal average over all spin configurations in the presence of staggered or uniform magnetic fields. On the other hand we consider a definite spin state characterized by the angle between the spins on different sublattices, i.e a classical spin system in an external magnetic field. When spin fluctuations are considered, this model describes the physics of unpaired particles in strong coupling superconductors.Comment: Accepted in Phys. Rev. B. 18 pages of text (1 fig. included) in Latex + 2 figures in uuencoded form containing the 2 postscripts (mailed separately

Mott-Hubbard exciton in the optical conductivity of YTiO3 and SmTiO3

In the Mott-Hubbard insulators YTiO3 and SmTiO3 we study optical excitations from the lower to the upper Hubbard band, d^1d^1 -> d^0d^2. The multi-peak structure observed in the optical conductivity reflects the multiplet structure of the upper Hubbard band in a multi-orbital system. Absorption bands at 2.55 and 4.15 eV in the ferromagnet YTiO3 correspond to final states with a triplet d^2 configuration, whereas a peak at 3.7 eV in the antiferromagnet SmTiO3 is attributed to a singlet d^2 final state. A strongly temperature-dependent peak at 1.95 eV in YTiO3 and 1.8 eV in SmTiO3 is interpreted in terms of a Hubbard exciton, i.e., a charge-neutral (quasi-)bound state of a hole in the lower Hubbard band and a double occupancy in the upper one. The binding to such a Hubbard exciton may arise both due to Coulomb attraction between nearest-neighbor sites and due to a lowering of the kinetic energy in a system with magnetic and/or orbital correlations. Furthermore, we observe anomalies of the spectral weight in the vicinity of the magnetic ordering transitions, both in YTiO3 and SmTiO3. In the G-type antiferromagnet SmTiO3, the sign of the change of the spectral weight at T_N depends on the polarization. This demonstrates that the temperature dependence of the spectral weight is not dominated by the spin-spin correlations, but rather reflects small changes of the orbital occupation.Comment: Strongly extended version; new data of SmTiO3 included; detailed discussion of temperature dependence include

Stability of ferromagnetism in the Hubbard model on the kagom\'e lattice

The Hubbard model on the kagom\'e lattice has highly degenerate ground states (the flat lowest band) in the corresponding single-electron problem and exhibits the so-called flat-band ferromagnetism in the many-electron ground states as was found by Mielke. Here we study the model obtained by adding extra hopping terms to the above model. The lowest single-electron band becomes dispersive, and there is no band gap between the lowest band and the other band. We prove that, at half-filling of the lowest band, the ground states of this perturbed model remain saturated ferromagnetic if the lowest band is nearly flat.Comment: 4 pages, 1 figur

Finite-temperature properties of the two-orbital Anderson model

The metallic phase of the two-orbital Anderson lattice is study in the limit of infinite spatial dimensions, where a second order perturbation treatment is used to solve the single-site problem. Using this approximation, in the Kondo regime, we find that the finite temperature properties of the conduction electrons exhibit the same behaviour as observed in the metallic phase of the two-channel Kondo lattice. Possible connections between these two models are discussed.Comment: 4 pages, 2 figures, to appear in Journal of Physics: Condensed Matte

Dewetting hydrodynamics in 1+1 dimensions

A model for the phase transition between partial wetting and dewetting of a substrate has been formulated that explicitly incorporates the hydrodynamic flow during the dewetting process in 1 + 1 dimensions. The model simulates a fluid layer of finite thickness on a substrate in coexistence with a dry part of the substrate and a gas phase above the substrate. Under nonequilibrium ''dewetting'' conditions, the front between the dry part and the wet part of the surface moves towards the wet part inducing hydrodynamic flow inside the wet layer. In more general terms, the model handles two immiscible fluids with a freely movable interface in an inhomogeneous external force field. Handling the interface by a new variant of the phase-field model, we obtain an efficient code with well-defined interfacial properties. In particular, the (free) energy can be chosen at will. We demonstrate that our model works well in the viscosity range of creeping flow and we give qualitative results for the higher Reynolds numbers. Connections to experimental realizations are discussed