Orbitally-driven Peierls state in spinels

We consider the superstructures, which can be formed in spinels containing on B-sites the transition-metal ions with partially filled t2g levels. We show that, when such systems are close to itinerant state (e.g. have an insulator-metal transition), there may appear in them an orbitally-driven Peierls state. We explain by this mechanism the very unusual superstructures observed in CuIr2S4 (octamers) and MgTi2O4 (chiral superstructures) and suggest that similar phenomenon should be observed in NaTiO2 and possibly in some other systems.Comment: 4 pages, 3 figure

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

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

Ferromagnetism and orbital order in the two-orbital Hubbard model

We investigate spin and orbital states of the two-orbital Hubbard model on a square lattice by using a variational Monte Carlo method at quarter-filling, i.e., the electron number per site is one. As a variational wave function, we consider a Gutzwiller projected wave function of a mean-field type wave function for a staggered spin and/or orbital ordered state. Then, we evaluate expectation value of energy for the variational wave functions by using the Monte Carlo method and determine the ground state. In the strong Coulomb interaction region, the ground state is the perfect ferromagnetic state with antiferro-orbital (AF-orbital) order. By decreasing the interaction, we find that the disordered state becomes the ground state. Although we have also considered the paramagnetic state with AF-orbital order, i.e., purely orbital ordered state, and partial ferromagnetic states with and without AF-orbital order, they do not become the ground state.Comment: 4 pages, 1 figure, accepted for publication in Journal of Physics: Conference Serie

Jahn-Teller distortions and phase separation in doped manganites

A "minimal model" of the Kondo-lattice type is used to describe a competition between the localization and metallicity in doped manganites and related magnetic oxides with Jahn-Teller ions. It is shown that the number of itinerant charge carriers can be significantly lower than that implied by the doping level x. A strong tendency to the phase separation is demonstrated for a wide range of intermediate doping concentrations vanishing at low and high doping. The phase diagram of the model in the x-T plane is constructed. At low temperatures, the system is in a state with a long-range magnetic order: antiferromagnetic (AF), ferromagnetic (FM), or AF-FM phase separated (PS) state. At high temperatures, there can exist two types of the paramagnetic (PM) state with zero and nonzero density of the itinerant electrons. In the intermediate temperature range, the phase diagram includes different kinds of the PS states: AF-FM, FM-PM, and PM with different content of itinerant electrons. The applied magnetic field changes the phase diagram favoring the FM ordering. It is shown that the variation of temperature or magnetic field can induce the metal-insulator transition in a certain range of doping levels.Comment: 14 pages, 7 figures, submitted to Phys. Rev. B.; v.2 contains the changes introduced according to comments of the PRB Referees; in v. 3, some misprints are correcte

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

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

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

Cooperative Jahn-Teller Effect and Electron-Phonon Coupling in La1−xAxMnO3La_{1-x}A_xMnO_3

A classical model for the lattice distortions of \lax is derived and, in a mean field approximation, solved. The model is based on previous work by Kanamori and involves localized Mn d-electrons (which induce tetragonal distortions of the oxygen octahedra surrounding the Mn) and localized holes (which induce breathing distortions). Parameters are determined by fitting to the room temperature structure of $LaMnO_3$. The energy gained by formation of a local lattice distortion is found to be large, most likely $\approx 0.6$ eV per site, implying a strong electorn-phonon coupling and supporting polaronic models of transport in the doped materials. The structural transition is shown to be of the order-disorder type; the rapid x-dependence of the transition temperature is argued to occur because added holes produce a "random" field which misaligns the nearby sites.Comment: 24 pages. No figures. One Table. Late

Integer filling metal insulator transitions in the degenerate Hubbard model

We obtain exact numerical solutions of the degenerate Hubbard model in the limit of large dimensions (or large lattice connectivity). Successive Mott-Hubbard metal insulator transitions at integer fillings occur at intermediate values of the interaction and low enough temperature in the paramagnetic phase. The results are relevant for transition metal oxides with partially filled narrow degenerate bands.Comment: 4 pages + 4 figures (in 5 ps-files), revte