Single Impurity Anderson Model with Coulomb Repulsion between Conduction Electrons on the Nearest-Neighbour Ligand Orbital

We study how the Kondo effect is affected by the Coulomb interaction between conduction electrons on the basis of a simplified model. The single impurity Anderson model is extended to include the Coulomb interaction on the nearest-neighbour ligand orbital. The excitation spectra are calculated using the numerical renormalization group method. The effective bandwidth on the ligand orbital, $D^{eff}$, is defined to classify the state. This quantity decreases as the Coulomb interaction increases. In the $D^{eff} > \Delta$ region, the low energy properties are described by the Kondo state, where $\Delta$ is the hybridization width. As $D^{eff}$ decreases in this region, the Kondo temperature $T_{K}$ is enhanced, and its magnitude becomes comparable to $\Delta$ for $D^{eff} \sim \Delta$. In the $D^{eff} < \Delta$ region, the local singlet state between the electrons on the $f$ and ligand orbitals is formed.Comment: 5 pages, 3 figures, LaTeX, to be published in J. Phys. Soc. Jpn Vol. 67 No.

Hidden Symmetries and their Consequences in t2gt_{2g} Cubic Perovskites

The five-band Hubbard model for a $d$ band with one electron per site is a model which has very interesting properties when the relevant ions are located at sites with high (e. g. cubic) symmetry. In that case, if the crystal field splitting is large one may consider excitations confined to the lowest threefold degenerate $t_{2g}$ orbital states. When the electron hopping matrix element ($t$) is much smaller than the on-site Coulomb interaction energy ($U$), the Hubbard model can be mapped onto the well-known effective Hamiltonian (at order $t^{2}/U$) derived by Kugel and Khomskii (KK). Recently we have shown that the KK Hamiltonian does not support long range spin order at any nonzero temperature due to several novel hidden symmetries that it possesses. Here we extend our theory to show that these symmetries also apply to the underlying three-band Hubbard model. Using these symmetries we develop a rigorous Mermin-Wagner construction, which shows that the three-band Hubbard model does not support spontaneous long-range spin order at any nonzero temperature and at any order in $t/U$ -- despite the three-dimensional lattice structure. Introduction of spin-orbit coupling does allow spin ordering, but even then the excitation spectrum is gapless due to a subtle continuous symmetry. Finally we showed that these hidden symmetries dramatically simplify the numerical exact diagonalization studies of finite clusters.Comment: 26 pages, 3 figures, 520 KB, submitted Phys. Rev.

Landau Expansion for the Kugel-Khomskii t2gt_{2g} Hamiltonian

The Kugel-Khomskii (KK) Hamiltonian for the titanates describes spin and orbital superexchange interactions between $d^1$ ions in an ideal perovskite structure in which the three $t_{2g}$ orbitals are degenerate in energy and electron hopping is constrained by cubic site symmetry. In this paper we implement a variational approach to mean-field theory in which each site, $i$, has its own $n \times n$ single-site density matrix \rhov(i), where $n$, the number of allowed single-particle states, is 6 (3 orbital times 2 spin states). The variational free energy from this 35 parameter density matrix is shown to exhibit the unusual symmetries noted previously which lead to a wavevector-dependent susceptibility for spins in $\alpha$ orbitals which is dispersionless in the $q_\alpha$-direction. Thus, for the cubic KK model itself, mean-field theory does not provide wavevector `selection', in agreement with rigorous symmetry arguments. We consider the effect of including various perturbations. When spin-orbit interactions are introduced, the susceptibility has dispersion in all directions in ${\bf q}$-space, but the resulting antiferromagnetic mean-field state is degenerate with respect to global rotation of the staggered spin, implying that the spin-wave spectrum is gapless. This possibly surprising conclusion is also consistent with rigorous symmetry arguments. When next-nearest-neighbor hopping is included, staggered moments of all orbitals appear, but the sum of these moments is zero, yielding an exotic state with long-range order without long-range spin order. The effect of a Hund's rule coupling of sufficient strength is to produce a state with orbital order.Comment: 20 pages, 5 figures, submitted to Phys. Rev. B (2003

Novel phase diagram of superconductor NaxCoO2-yH2O in a 75 % relative humidity

We succeeded in synthesizing the powder samples of bilayer-hydrate sodium cobalt oxide superconductors NaxCoO2-yH2O with Tc = 0 ~ 4.6 K by systematically changing the keeping duration in a 75 % relative humidity atmosphere after intercalation of water molecules. From the magnetic measurements, we found that the one-day duration sample does not show any superconductivity down to 1.8 K, and that the samples kept for 2 ~ 7 days show superconductivity, in which Tc increases up to 4.6 K with increasing the duration. Tc and the superconducting volume fraction are almost invariant between 7 days and 1month duration. The 59Co NQR spectra indicate a systematic change in the local charge distribution on the CoO2 plane with change in duration.Comment: 4 pages, 5 figures, submitted to Journal of the Physical Society of Japa

Magnetic impurity coupled to interacting conduction electrons

We consider a magnetic impurity which interacts by hybridization with a system of weakly correlated electrons and determine the energy of the ground state by means of an 1/N_f expansion. The correlations among the conduction electrons are described by a Hubbard Hamiltonian and are treated to lowest order in the interaction strength. We find that their effect on the Kondo temperature, T_K, in the Kondo limit is twofold: First, the position of the impurity level is shifted due to the reduction of charge fluctuations, which reduces T_K. Secondly, the bare Kondo exchange coupling is enhanced as spin fluctuations are enlarged. In total, T_K increases. Both corrections require intermediate states beyond the standard Varma-Yafet ansatz. This shows that the Hubbard interaction does not just provide quasiparticles, which hybridize with the impurity, but also renormalizes the Kondo coupling.Comment: ReVTeX 19 pages, 3 uuenconded postscript figure

Theory of the density fluctuation spectrum of strongly correlated electrons

The density response function $N(q,\omega)$ of the two-dimensional $t-J$ model is studied starting from a mixed gauge formulation of the slave boson approach. Our results for $N(q, \omega)$ are in remarkable agreement with exact diagonalization studies, and provide a natural explanation of the anomalous features in the density response in terms of the spin polaron nature of the charge carriers. In particular we have identified unexplained low energy structures in the diagonalization data as arising from the coherent polaron motion of holes in a spin liquid.Comment: 4 pages with 4 figures, to be published in Physical Review B (RC

Magnetic Impurity in a Metal with Correlated Conduction Electrons: An Infinite Dimensions Approach

We consider the Hubbard model with a magnetic Anderson impurity coupled to a lattice site. In the case of infinite dimensions, one-particle correlations of the impurity electron are described by the effective Hamiltonian of the two-impurity system. One of the impurities interacts with a bath of free electrons and represents the Hubbard lattice, and the other is coupled to the first impurity by the bare hybridization interaction. A study of the effective two-impurity Hamiltonian in the frame of the 1/N expansion and for the case of a weak conduction-electron interaction (small U) reveals an enhancement of the usual exponential Kondo scale. However, an intermediate interaction (U/D = 1 - 3), treated by the variational principle, leads to the loss of the exponential scale. The Kondo temperature T_K of the effective two-impurity system is calculated as a function of the hybridization parameter and it is shown that T_K decreases with an increase of U. The non-Fermi-liquid character of the Kondo effect in the intermediate regime at the half filling is discussed.Comment: 12 pages with 8 PS figures, RevTe

Kondo Effect in a Metal with Correlated Conduction Electrons: Diagrammatic Approach

We study the low-temperature behavior of a magnetic impurity which is weakly coupled to correlated conduction electrons. To account for conduction electron interactions a diagrammatic approach in the frame of the 1/N expansion is developed. The method allows us to study various consequences of the conduction electron correlations for the ground state and the low-energy excitations. We analyse the characteristic energy scale in the limit of weak conduction electron interactions. Results are reported for static properties (impurity valence, charge susceptibility, magnetic susceptibility, and specific heat) in the low-temperature limit.Comment: 16 pages, 9 figure

Stability of a metallic state in the two-orbital Hubbard model

Electron correlations in the two-orbital Hubbard model at half-filling are investigated by combining dynamical mean field theory with the exact diagonalization method. We systematically study how the interplay of the intra- and inter-band Coulomb interactions, together with the Hund coupling, affects the metal-insulator transition. It is found that if the intra- and inter-band Coulomb interactions are nearly equal, the Fermi-liquid state is stabilized due to orbital fluctuations up to fairly large interactions, while the system is immediately driven to the Mott insulating phase away from this condition. The effects of the isotropic and anisotropic Hund coupling are also addressed.Comment: 7 pages, 9 figure

Optical study of orbital excitations in transition-metal oxides

The orbital excitations of a series of transition-metal compounds are studied by means of optical spectroscopy. Our aim was to identify signatures of collective orbital excitations by comparison with experimental and theoretical results for predominantly local crystal-field excitations. To this end, we have studied TiOCl, RTiO3 (R=La, Sm, Y), LaMnO3, Y2BaNiO5, CaCu2O3, and K4Cu4OCl10, ranging from early to late transition-metal ions, from t_2g to e_g systems, and including systems in which the exchange coupling is predominantly three-dimensional, one-dimensional or zero-dimensional. With the exception of LaMnO3, we find orbital excitations in all compounds. We discuss the competition between orbital fluctuations (for dominant exchange coupling) and crystal-field splitting (for dominant coupling to the lattice). Comparison of our experimental results with configuration-interaction cluster calculations in general yield good agreement, demonstrating that the coupling to the lattice is important for a quantitative description of the orbital excitations in these compounds. However, detailed theoretical predictions for the contribution of collective orbital modes to the optical conductivity (e.g., the line shape or the polarization dependence) are required to decide on a possible contribution of orbital fluctuations at low energies, in particular in case of the orbital excitations at about 0.25 eV in RTiO3. Further calculations are called for which take into account the exchange interactions between the orbitals and the coupling to the lattice on an equal footing.Comment: published version, discussion of TiOCl extended to low T, improved calculation of orbital excitation energies in TiOCl, figure 16 improved, references updated, 33 pages, 20 figure