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

Thermodynamics of symmetric spin--orbital model: One- and two-dimensional cases

The specific heat and susceptibilities for the two- and one-dimensional spin--orbital models are calculated in the framework of a spherically symmetric self-consistent approach at different temperatures and relations between the parameters of the system. It is shown that even in the absence of the long-range spin and orbital order, the system exhibits the features in the behavior of thermodynamic characteristics, which are typical of those manifesting themselves at phase transitions. Such features are attributed to the quantum entanglement of the coupled spin and orbital degrees of freedom.Comment: 7 pages, 9 figures, submitted to JETP Letter

Orbital degeneracy as a source of frustration in LiNiO2_2

Motivated by the absence of cooperative Jahn-Teller effect and of magnetic ordering in LiNiO$_2$, a layered oxide with triangular planes, we study a general spin-orbital model on the triangular lattice. A mean-field approach reveals the presence of several singlet phases between the SU(4) symmetric point and a ferromagnetic phase, a conclusion supported by exact diagonalizations of finite clusters. We argue that one of the phases, characterized by a large number of low-lying singlets associated to dimer coverings of the triangular lattice, could explain the properties of LiNiO$_2$, while a ferro-orbital phase that lies nearby in parameter space leads to a new prediction for the magnetic properties of NaNiO$_2$.Comment: 18 pages, 17 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

Orbital ordering in frustrated Jahn-Teller systems

We consider the superexchange in `frustrated' Jahn-Teller systems, such as the transition metal oxides NaNiO_2, LiNiO_2, and ZnMn_2O_4, in which transition metal ions with doubly degenerate orbitals form a triangular or pyrochlore lattice and are connected by the 90-degree metal-oxygen-metal bonds. We show that this interaction is much different from a more familiar exchange in systems with the 180-degree bonds, e.g. perovskites. In contrast to the strong interplay between the orbital and spin degrees of freedom in perovskites, in the 90-degree exchange systems spins and orbitals are decoupled: the spin exchange is much weaker than the orbital one and it is ferromagnetic for all orbital states. Due to frustration, the mean-field orbital ground state is strongly degenerate. Quantum orbital fluctuations select particular ferro-orbital states, such as the one observed in NaNiO_2. We also discuss why LiNiO_2 may still behave as an orbital liquid.Comment: 5 pages, 3 figure

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

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