Correlation effects in the electronic structure of high Tc superconductors

We model Cu-O high T_c superconductors by a generalized Hubbard Hamiltonian. We obtain the ground state for finite linear chain systems exactly. This allows us to calculate physical quantities to show that: a) those systems can change from a highly ionic to a highly metallic state as holes are added. b) In the metallic state holes tend to form pairs in next nearest neighbour sites.     

Theory of the one-dimensional Peierls-Hubbard-model

We consider the properties of a one-dimensional Hamiltonian for electrons and phonons including the Fröhlich electron-phonon interaction as well as the Hubbard term for electron-electron interaction. The unperturbed band structure is of tight-binding form and half-filled.We derive the gap equation and the ground-state energy of the system in mean field approximation.We find antiferromagnetic ordering and lattice distortion and calculate the displacive and magnetic phase limits.D82 (Diss. TH Aachen)     

Ground state properties of an asymmetric Hubbard model for unbalanced ultracold fermionic quantum gases

In order to describe unbalanced ultracold fermionic quantum gases on optical lattices in a harmonic trap, we investigate an attractive (U < 0) asymmetric (t_↑≠t_↓) Hubbard model with a Zeeman-like magnetic field. In view of the model's spatial inhomogeneity, we focus in this paper on the solution at Hartree-Fock level. The Hartree-Fock Hamiltonian is diagonalized with particular emphasis on superfluid phases. For the special case of spin-independent hopping we analytically determine the number of solutions of the resulting self-consistency equations and the nature of the possible ground states at weak coupling. We present the phase diagram of the homogeneous system and numerical results for unbalanced Fermi-mixtures obtained within the local density approximation. In particular, we find a fascinating shell structure, involving normal and superfluid phases. For the general case of spin-dependent hopping we calculate the density of states and the possible superfluid phases in the ground state. In particular, we find a new magnetized superfluid phase.     

Normal phase and superconducting instability in the attractive Hubbard model: a DMFT(NRG) study

We study the normal (nonsuperconducting) phase of the attractive Hubbard model within the dynamical mean field theory (DMFT) using the numerical renormalization group (NRG) as an impurity solver. A wide range of attractive potentials U is considered, from the weak-coupling limit, where superconducting instability is well described by the BCS approximation, to the strong-coupling region, where the superconducting transition is described by Bose condensation of compact Cooper pairs, which are formed at temperatures much exceeding the superconducting transition temperature. We calculate the density of states, the spectral density, and the optical conductivity in the normal phase for this wide range of U, including the disorder effects. We also present the results on superconducting instability of the normal state dependence on the attraction strength U and the degree of disorder. The disorder influence on the critical temperature T _c is rather weak, suggesting in fact the validity of Anderson’s theorem, with the account of the general widening of the conduction band due to disorder.     

Spin-wave spectrum of a two-dimensional itinerant electron system: Analytic results for the incommensurate spiral phase in the strong-coupling limit

We study the zero-temperature spin fluctuations of a two-dimensional itinerant-electron system with an incommensurate magnetic ground state described by a single-band Hubbard Hamiltonian. We introduce the (broken-symmetry) magnetic phase at the mean-field (Hartree-Fock) level through a spiral spin configuration with characteristic wave vector Q different in general from the antiferromagnetic wave vector Q _AF, and consider spin fluctuations over and above it within the electronic random-phase (RPA) approximation. We obtain a closed system of equations for the generalized wave vector and frequency dependent susceptibilities, which are equivalent to the ones reported recently by Brenig. We obtain, in addition, analytic results for the spin-wave dispersion relation in the strong-coupling limit of the Hubbard Hamiltonian and find that at finite doping the spin-wave dispersion relation has a hybrid form between that associated with the (localized) Heisenberg model and that associated with the (long-range) RKKY exchange interaction. We also find an instability of the spin-wave spectrum in a finite region about the center of the Brillouin zone, which signals a physical instability toward a different spin- or, possibly, charge-ordered phase, as, for example, the stripe structures observed in the high-T _c materials. We expect, however, on physical grounds that for wave vectors external to this region the spin-wave spectrum that we have determined should survive consideration of more sophisticated mean-field solutions. Received 15 September 2000     

Inelastic neutron scattering study and Hubbard model description of the antiferromagnetic tetrahedral molecule Ni<Subscript>4</Subscript>Mo<Subscript>12</Subscript>

The tetrameric Ni(II) spin cluster Ni₄Mo₁₂ has been studied by INS. The data were analyzed extensively in terms of a very general spin Hamiltonian, which includes antiferromagnetic Heisenberg interactions, biquadratic 2-spin and 3-spin interactions, a single-ion magnetic anisotropy, and Dzyaloshinsky-Moriya interactions. Some of the experimentally observed features in the INS spectra could be reproduced, however, one feature at 1.65 meV resisted all efforts. This supports the conclusion that the spin Hamiltonian approach is not adequate to describe the magnetism in Ni₄Mo₁₂. The isotropic terms in the spin Hamiltonian can be obtained in a strong-coupling expansion of the Hubbard model at half-filling. Therefore detailed theoretical studies of the Hubbard model were undertaken, using analytical as well as numerical techniques. We carefully analyzed its abilities and restrictions in applications to molecular spin clusters. As a main result it was found that the Hubbard model is also unable to appropriately explain the magnetism in Ni₄Mo₁₂. Extensions of the model are also discussed.     

The Renormalization Group Treatment of the Hubbard Model

The article presents the renormalization group treatment to the Hubbard model. To begin with, the bosonization of Hubbard model Hamiltonian is performed. We have obtained the sine-Gordon Hamiltonian. We have further approximated this Hamiltonian by the Hamiltonian of ⁴-theory. Then we utilized Wilson's results of the renormalization group method and obtained the recursion formula for the Hubbard model. Having solved these formulas we have obtained the critical indices for the Hubbard model.     

Charge Stripes Due to Electron Correlations in the Two-Dimensional Spinless Falicov—Kimball Model

We calculate the restricted phase diagram for the Falicov–Kimball model on a two-dimensional square lattice. We consider the limit where the average conduction electron density is equal to the average localized electron density, which is the limit related to the S _z =0 states of the Hubbard model. After considering over 20,000 different candidate phases (with a unit cell of 16 sites or less) and their thermodynamic mixtures, we find only about 100 stable phases in the ground-state phase diagram, where the ground state is usually the phase separated mixture of two or three stable phases, that often have different electron densities than in the Maxwell-constructed mixture. We analyze these phases to describe where stripe phases occur and relate these discoveries (were appropriate) to the physics behind stripe formation in the Hubbard model.     

Exact ground states of the extended Hubbard model on the Kagomé lattice

We discuss the exact plaquette-ordered ground states of the generalized Hubbard model on the Kagomé lattice for several fillings, by constructing the Hamiltonian as a sum of products of projection operators for up and down spin sectors. The obtained exact ground states are interpreted as Néel ordered states on the bond-located electrons. We determine several parameter regions of the exact ground states, and calculate the entanglement entropy. We examine the above results by numerical calculations based on exact diagonalization and density-matrix renormalization group methods.     

Algebraic solution of the Hubbard model on the infinite interval

We develop the quantum inverse scattering method for the one-dimensional Hubbard model on the infinite line at zero density. This enables us to diagonalize the Hamiltonian algebraically. The eigenstates can be classified as scattering states of particles, bound pairs of particles and bound states of pairs. We obtain the corresponding creation and annihilation operators and calculate the S-matrix. The Hamiltonian on the infinite line is invariant under the Yangian quantum group Y(su(2)). We show that the n-particle scattering states transform like n-fold tensor products of fundamental representations of Y(su(2) ) and that the bound states are Yangian singlet.     

Competition of disorder and interchain hopping in a two-chain Hubbard model

We study the interplay of Anderson localization and interaction in a two chain Hubbard ladder allowing for arbitrary ratio of disorder strength to interchain coupling. We obtain three different types of spin gapped localized phases depending on the strength of disorder: a pinned 4k _F Charge Density Wave (CDW) for weak disorder, a pinned 2k _F CDW^π for intermediate disorder and two independently pinned single chain 2k _F CDW for strong disorder. Confinement of electrons can be obtained as a result of strong disorder or strong attraction. We give the full phase diagram as a function of disorder, interaction strength and interchain hopping. We also study the influence of interchain hopping on localization length and show that localization is enhanced by a small interchain hopping but suppressed by a large interchain hopping. Received 6 April 2001     

Optically driven Mott‐Hubbard systems out of thermodynamic equilibrium

We consider the Hubbard model at half filling, driven by an external, stationary laser field. This stationary, but periodic in time, electromagnetic field couples to the charge current, i.e. it induces an extra contribution to the hopping amplitude in the Hubbard Hamiltonian (photo‐induced hopping). We generalize the dynamical mean‐field theory (DMFT) for nonequilibrium with periodic‐in‐time external fields, using a Floquet mode representation and the Keldysh formalism. We calculate the non‐equilibrium electron distribution function, the density of states and the optical DC conductivity in the presence of the external laser field for laser frequencies above and below the Mott‐Hubbard gap. The results demonstrate that the system exhibits an insulator‐metal transition as the frequency of the external field is increased and exceeds the Mott‐Hubbard gap. This corresponds to photo‐induced excitations into the upper Hubbard band.     

On the alloy analogy approximation of the hubbard Hamiltonian

It is not well established that the ground state of the Hubbard Hamiltonian is not always paramagnetic. It is also well established that the ground state of the alloy analogy approximation of the non-degenerate Hubbard Hamiltonian is always paramagnetic. It has been claimed on the other hand that the ground state of the alloy analogy approximation of the doubly degenerate Hubbard Hamiltonian is not always paramagnetic. We show in this article that this last statement is not fully proved. Contradictory results are in fact obtained, depending upon the physical quantity one computes: total energy calculations have indeed been reported showing a magnetic instability while we prove here that magnetic susceptibility calculations do not. We conclude therefore that the ground state of the alloy analogy approximation of the doubly degenerate Hubbard Hamiltonian is not known at the present time.     

Particle-hole symmetry and the effect of disorder on the Mott-Hubbard insulator

The understanding of the interplay of electron correlations and randomness in solids is enhanced by demonstrating that particle-hole ( p-h) symmetry plays a crucial role in determining the effects of disorder on the transport and thermodynamic properties of the half-filled Hubbard Hamiltonian. We show that the low-temperature conductivity decreases with increasing disorder when p-h symmetry is preserved, and shows the opposite behavior, i.e., conductivity increases with increasing disorder, when p-h symmetry is broken. The Mott insulating gap is insensitive to weak disorder when there is p-h symmetry, whereas in its absence the gap diminishes with increasing disorder.     

On the trimer approximation to the theory of Cs2(TCNQ)3 electronic structure

The electronic states of the crystalline Cs₂(TCNQ)₃ are studied under an assumption that the crystal consists of isolated trimers of TCNQ molecules occupied by two unpaired electrons. The Hamiltonian is a modified Hubbard Hamiltonian. The theory is related to the experimental data. A direction of necessary extension of the theory is discussed.     

Excitation spectrum of one-dimensional extended ionic Hubbard model

We use perturbative continuous unitary transformations (PCUT) to study the one dimensional extended ionic Hubbard model (EIHM) at half-filling in the band insulator region. The extended ionic Hubbard model, in addition to the usual ionic Hubbard model, includes an inter-site nearest-neighbor (n.n.) repulsion, V. We consider the ionic potential as unperturbed part of the Hamiltonian, while the hopping and interaction (quartic) terms are treated as perturbation. We calculate total energy and ionicity in the ground state. Above the ground state, (i) we calculate the single particle excitation spectrum by adding an electron or a hole to the system; (ii) the coherence-length and spectrum of electron-hole excitation are obtained. Our calculations reveal that for V = 0, there are two triplet bound state modes and three singlet modes, two anti-bound states and one bound state, while for finite values of V there are four excitonic bound states corresponding to two singlet and two triplet modes. The major role of on-site Coulomb repulsion U is to split singlet and triplet collective excitation branches, while V tends to pull the singlet branches below the continuum to make them bound states.     

Magnetic properties of small Fe clusters: a nonorthogonal H amiltonian study

We calculate the magnetic properties of small FeN clusters(N=2～7,9,13,15) by using a parameterized Hubbard tight-binding sp d-band model Hamiltonian, with the parameters obtained from nonorthogonal Ham il tonian parameters. the average magnetic moments, and the spin-polarized charge distribution within clusters are in agreement with those obtained by first-prin ciple and tight-binding calculations. The effect of the nonorthogonal basis is discussed.     

Phase transitions and dynamics of superionic conductors

A Hamiltonian is constructed for superionic conductors taking into account the mutual interactions and transports of the mobile ions, and their interactions with the phonons of the cage. Under special conditions we recover the phenomenological results of Rice et al. and Huberman in regard to phase transitions. Two transition points are shown to be possible in the presence of the mutual interactions of cations (as observed in RbAg₄I₅ and CuBr). Structural phase transitions involving the cage when exist are found to occur at the same temperature at which the conductivity becomes critical, in agreement with experiments. Dynamical aspects of our Hamiltonian are also discussed. The collective modes of the phonon-cation system are calculated and used to explain the abrupt disappearance of certain modes above the critical temperature as observed in the Raman spectra of RbAg₄I₅, KAg₄I₅ and AgI. Our theory does contain the possibility that there is no soft mode with nonzero frequency, in accordance with the existing experimental situation. Our Hamiltonian is compared to others. The similarities between superionic conductors and other systems (Hubbard model, ferroelectrics, Jahn-Teller systems, molecular crystals) are emphasized.     

On the valence band photoemission of highT c superconductors

The valence band photoemission spectrum of highT _c -superconductors is discussed based on the half-filled single band Hubbard Hamiltonian with the strong Coulomb interaction. We discuss how to analyze these valence band and deep core level excitation spectra, concerning particularly with which orbital, Cud or Op state, a hole will occupy in the CuO₂ plane.