Exact spin-orbital separation in a solvable model in one dimension

A one-dimensional model of coupled spin-1/2 spins and pseudospin-1/2 orbitals with nearest-neighbor interaction is rigorously shown to exhibit spin-orbital separation by means of a non-local unitary transformation. On an open chain, this transformation completely decouples the spins from the orbitals in such a way that the spins become paramagnetic while the orbitals form the soluble XXZ Heisenberg model. The nature of various correlations is discussed. The more general cases, which allow spin-orbital separation by the same method, are pointed out. A generalization for the orbital pseudospin greater than 1/2 is also discussed. Some qualitative connections are drawn with the recently observed spin-orbital separation in Sr2CuO3.Comment: 5 page

Orbital ordering in charge transfer insulators

We discuss a new mechanism of orbital ordering, which in charge transfer insulators is more important than the usual exchange interactions and which can make the very type of the ground state of a charge transfer insulator, i.e. its orbital and magnetic ordering, different from that of a Mott-Hubbard insulator. This purely electronic mechanism allows us to explain why orbitals in Jahn-Teller materials typically order at higher temperatures than spins, and to understand the type of orbital ordering in a number of materials, e.g. K_2CuF_4, without invoking the electron-lattice interaction.Comment: 4 pages, 2 figure

Elementary excitations of the symmetric spin-orbital model: The XY limit

The elementary excitations of the 1D, symmetric, spin-orbital model are investigated by studying two anisotropic versions of the model, the pure XY and the dimerized XXZ case, with analytical and numerical methods. While they preserve the symmetry between spin and orbital degrees of freedom, these models allow for a simple and transparent picture of the low--lying excitations: In the pure XY case, a phase separation takes place between two phases with free--fermion like, gapless excitations, while in the dimerized case, the low-energy effective Hamiltonian reduces to the 1D Ising model with gapped excitations. In both cases, all the elementary excitations involve simultaneous flips of the spin and orbital degrees of freedom, a clear indication of the breakdown of the traditional mean-field theory.Comment: Revtex, two figure

Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3

We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The present approach allows us to investigate complex materials with strongly interacting electrons and is able to treat atomic displacements, and hence structural transformations, caused by electronic correlations. Here it is employed to investigate two prototypical Jahn-Teller materials, KCuF3 and LaMnO3, in their paramagnetic phases. The computed equilibrium Jahn-Teller distortion and antiferro-orbital order agree well with experiment, and the structural optimization performed for paramagnetic KCuF3 yields the correct lattice constant, equilibrium Jahn-Teller distortion and tetragonal compression of the unit cell. Most importantly, the present approach is able to determine correlation-induced structural transformations, equilibrium atomic positions and lattice structure in both strongly and weakly correlated solids in their paramagnetic phases as well as in phases with long-range magnetic order.Comment: 27 pages, 11 figure

Oxygen-stripes in La0.5Ca0.5MnO3 from ab initio calculations

We investigate the electronic, magnetic and orbital properties of La0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structure calculation within the Hartree-Fock approximation. Using the experimental crystal structure reported by Radaelli et al. [Phys. Rev B 55, 3015 (1997)], we find a charge-ordering stripe-like ground state. The periodicity of the stripes, and the insulating CE-type magnetic structure are in agreement with neutron x-ray and electron diffraction experiments. However, the detailed structure is more complex than that envisaged by simple models of charge and orbital order on Mn d-levels alone, and is better described as a charge-density wave of oxygen holes, coupled to the Mn spin/orbital order.Comment: 4 pages, 3 figures. Version accepted for publication in PR

Structural, orbital, and magnetic order in vanadium spinels

Vanadium spinels (ZnV_2O_4, MgV_2O_4, and CdV_2O_4) exhibit a sequence of structural and magnetic phase transitions, reflecting the interplay of lattice, orbital, and spin degrees of freedom. We offer a theoretical model taking into account the relativistic spin-orbit interaction, collective Jahn-Teller effect, and spin frustration. Below the structural transition, vanadium ions exhibit ferroorbital order and the magnet is best viewed as two sets of antiferromagnetic chains with a single-ion Ising anisotropy. Magnetic order, parametrized by two Ising variables, appears at a tetracritical point.Comment: v3: streamlined introductio

Anharmonic effect on lattice distortion, orbital ordering and magnetic properties in Cs2AgF4

We develop the cluster self-consistent field method incorporating both electronic and lattice degrees of freedom to study the origin of ferromagnetism in Cs$_{2}$AgF$_{4}$. After self-consistently determining the harmonic and anharmonic Jahn-Teller distortions, we show that the anharmonic distortion stabilizes the staggered x$^{2}$-z$^{2}$/y$^{2}$-z$^{2}$ orbital and ferromagnetic ground state, rather than the antiferromagnetic one. The amplitudes of lattice distortions, Q$_{2}$ and Q$_{3}$, the magnetic coupling strengthes, J$_{x,y}$, and the magnetic moment, are in good agreement with the experimental observation.Comment: 13 pages, 5 figure

Thermodynamics of the one-dimensional SU(4) symmetric spin-orbital model

The ground state properties and the thermodynamics of the one-dimensional SU(4) symmetric spin system with orbital degeneracy are investigated using the quantum Monte Carlo loop algorithm. The spin-spin correlation functions exhibit a 4-site periodicity, and their low temperature behavior is controlled by two correlation lengths that diverge like the inverse temperature, while the entropy is linear in temperature and its slope is consistent with three gapless modes of velocity $\pi/2$. The physical implications of these results are discussed.Comment: 4 pages, 4 figures, RevTe

Spontaneous Currents in Spinless Fermion Lattice Models at the Strong-Coupling Limit

What kind of lattice Hamiltonian manifestly has an ordered state with spontaneous orbital currents? We consider interacting spinless fermions on an array of square plaquettes, connected by weak hopping; the array geometry may be a 2 x 2L ladder, a 2 x 2 x 2L "tube", or a 2L x 2L square grid. At half filling, we derive an effective Hamiltonian in terms of pseudospins, of which one component represents orbital currents, and find the conditions sufficient for orbital current long-range order. We consider spinfull variants of the aforesaid spinless models and make contact with other spinfull models in the literature purported to possess spontaneous currents.Comment: added two new references following recent communicatio

Randomly Diluted e_g Orbital-Ordered Systems

Dilution effects on the long-range ordered state of the doubly degenerate $e_g$ orbital are investigated. Quenched impurities without the orbital degree of freedom are introduced in the orbital model where the long-range order is realized by the order-from-disorder mechanism. It is shown by the Monte-Carlo simulation and the cluster-expansion method that a decrease in the orbital ordering temperature by dilution is remarkable in comparison with that in the randomly diluted spin models. Tiltings of orbitals around impurity cause this unique dilution effects on the orbital systems. The present theory provides a new view point for the recent experiments in KCu$_{1-x}$Zn$_x$F$_3$.Comment: 4 pages, 4 figure