Three-orbital study on the orbital distillation effect in the high Tc cuprates

Our recent study has revealed that the mixture of the dz2 orbital component into the Fermi surface suppresses Tc in the cuprates such as La2CuO4. We have also shown that applying hydrostatic pressure enhances Tc due to smaller mixing of the Cu4s component. We call these the "orbital distillation" effect. In our previous study, the 4s orbital was taken into account through the hoppings in the dx2-y2 sector, but here we consider a model in which of the dx2-y2, dz2 and 4s orbitals are all considered explicitly. The present study reinforces our conclusion that smaller 4s hybridization further enhances Tc.Comment: 4 pages, 2 figures, submitted as a proceeding of ISS2012(Tokyo

Spin and orbital excitation spectrum in the Kugel-Khomskii model

We discuss spin and orbital ordering in the twofold orbital degenerate superexchange model in three dimensions relevant to perovskite transition metal oxides. We focus on the particular point on the classical phase diagram where orbital degeneracy is lifted by quantum effects exclusively. Dispersion and damping of the spin and orbital excitations are calculated at this point taking into account their mutual interaction. Interaction corrections to the mean-field order parameters are found to be small. We conclude that quasi-one-dimensional Neel spin order accompanied by the uniform d_{3z^2-r^2}-type orbital ordering is stable against quantum fluctuations.Comment: 4 pages with 3 PS figures, 1 table, RevTeX, accepted to Phys. Rev. B. Rapid Communicatio

Orbital and spin physics in LiNiO2 and NaNiO2

We derive a spin-orbital Hamiltonian for a triangular lattice of e_g orbital degenerate (Ni^{3+}) transition metal ions interacting via 90 degree superexchange involving (O^{2-}) anions, taking into account the on-site Coulomb interactions on both the anions and the transition metal ions. The derived interactions in the spin-orbital model are strongly frustrated, with the strongest orbital interactions selecting different orbitals for pairs of Ni ions along the three different lattice directions. In the orbital ordered phase, favoured in mean field theory, the spin-orbital interaction can play an important role by breaking the U(1) symmetry generated by the much stronger orbital interaction and restoring the threefold symmetry of the lattice. As a result the effective magnetic exchange is non-uniform and includes both ferromagnetic and antiferromagnetic spin interactions. Since ferromagnetic interactions still dominate, this offers yet insufficient explanation for the absence of magnetic order and the low-temperature behaviour of the magnetic susceptibility of stoichiometric LiNiO_2. The scenario proposed to explain the observed difference in the physical properties of LiNiO_2 and NaNiO_2 includes small covalency of Ni-O-Li-O-Ni bonds inducing weaker interplane superexchange in LiNiO_2, insufficient to stabilize orbital long-range order in the presence of stronger intraplane competition between superexchange and Jahn-Teller coupling.Comment: 33 pages, 12 postscript figures, uses iopams.sty . This article features in New Journal of Physics as part of a Focus Issue on Orbital Physics - all contributions may be freely accessed at (http://stacks.iop.org/1367-2630/6/i=1/a=E05). The published version of this article may be found at http://stacks.iop.org/1367-2630/7/12

Suppression of static stripe formation by next-neighbor hopping

We show from real-space Hartree-Fock calculations within the extended Hubbard model that next-nearest neighbor (t') hopping processes act to suppress the formation of static charge stripes. This result is confirmed by investigating the evolution of charge-inhomogeneous corral and stripe phases with increasing t' of both signs. We propose that large t' values in YBCO prevent static stripe formation, while anomalously small t' in LSCO provides an additional reason for the appearance of static stripes only in these systems.Comment: 4 pages, 5 figure

Microscopic modelling of doped manganites

Colossal magneto-resistance manganites are characterised by a complex interplay of charge, spin, orbital and lattice degrees of freedom. Formulating microscopic models for these compounds aims at meeting to conflicting objectives: sufficient simplification without excessive restrictions on the phase space. We give a detailed introduction to the electronic structure of manganites and derive a microscopic model for their low energy physics. Focussing on short range electron-lattice and spin-orbital correlations we supplement the modelling with numerical simulations.Comment: 20 pages, 10 figs, accepted for publ. in New J. Phys., Focus issue on Orbital Physic

Exact Ground States in Spin Systems with Orbital Degeneracy

We present exact ground states in spin models with orbital generacy in one and higher dimensions. A method to obtain the exact ground states of the models when the Hamiltonians are composed of the products of two commutable operators is proposed. For the case of the spin-1/2 model with two-fold degeneracy some exact ground states are given, such as the Valence-Bond (VB), the magnetically ordered, and the orbitally ordered states under particular parameter regimes. We also find the models with the higher spin and degeneracy which have the new types of VB ground states in the spin and the orbital sectors.Comment: 4 pages(JPSJ.sty), 2 figures(EPS), to appear in J. Phys. Soc. Jpn. 68, No.2 (1999) 32

Fingerprints of spin-orbital physics in cubic Mott insulators: Magnetic exchange interactions and optical spectral weights

The temperature dependence and anisotropy of optical spectral weights associated with different multiplet transitions is determined by the spin and orbital correlations. To provide a systematic basis to exploit this close relationship between magnetism and optical spectra, we present and analyze the spin-orbital superexchange models for a series of representative orbital-degenerate transition metal oxides with different multiplet structure. For each case we derive the magnetic exchange constants, which determine the spin wave dispersions, as well as the partial optical sum rules. The magnetic and optical properties of early transition metal oxides with degenerate $t_{2g}$ orbitals (titanates and vanadates with perovskite structure) are shown to depend only on two parameters, viz. the superexchange energy $J$ and the ratio $\eta$ of Hund's exchange to the intraorbital Coulomb interaction, and on the actual orbital state. In $e_g$ systems important corrections follow from charge transfer excitations, and we show that KCuF$_3$ can be classified as a charge transfer insulator, while LaMnO$_3$ is a Mott insulator with moderate charge transfer contributions. In some cases orbital fluctuations are quenched and decoupling of spin and orbital degrees of freedom with static orbital order gives satisfactory results for the optical weights. On the example of cubic vanadates we describe a case where the full quantum spin-orbital physics must be considered. Thus information on optical excitations, their energies, temperature dependence and anisotropy, combined with the results of magnetic neutron scattering experiments, provides an important consistency test of the spin-orbital models, and indicates whether orbital and/or spin fluctuations are important in a given compound.Comment: 34 pages, 16 figure

Pairing Correlations in a Generalized Hubbard Model for the Cuprates

Using numerical diagonalization of a 4x4 cluster, we calculate on-site s, extended s and d pairing correlation functions (PCF) in an effective generalized Hubbard model for the cuprates, with nearest-neighbor correlated hopping and next nearest-neighbor hopping t'. The vertex contributions (VC) to the PCF are significantly enhanced, relative to the t-t'-U model. The behavior of the PCF and their VC, and signatures of anomalous flux quantization, indicate superconductivity in the d-wave channel for moderate doping and in the s-wave channel for high doping and small U.Comment: 5 pages, 5 figure

Electronic States in the Antiferromagnetic Phase of Electron-Doped High-Tc Cuprates

We investigate the electronic states in the antiferromagnetic (AF) phase of electron-doped cuprates by using numerically exact diagonalization technique for a t-t'-t''-J model. When AF correlation develops with decreasing temperature, a gaplike behavior emerges in the optical conductivity. Simultaneously, the coherent motion of carriers due to the same sublattice hoppings is enhanced. We propose that the phase is characterized as an AF state with small Fermi surface around the momentum k=(\pi,0) and (0,\pi). This is a remarkable contrast to the behavior of hole-doped cuprates.Comment: RevTeX, 5 pages, 4 figures, to appear in Phys. Rev. B Brief Report