Damped orbital excitations in the titanates

A possible mechanism for the removal of the orbital degeneracy in RTiO3 (where R=La, Y, ...) is considered. The calculation is based on the Kugel-Khomskii Hamiltonian for electrons residing in the t2g orbitals of the Ti ions, and uses a self-consistent pe rturbation expansion in the interaction between the orbital and the spin degrees of freedom. The latter are assumed to be ordered in a Neel state, brought about by delicate interactions that are not included in the Kugel-Khomskii Hamiltonian. Within our model calculations, each of the t2g bands is found to acquire a finite, temperature-dependent dispersion, that lifts the orbital degeneracy. The orbital excitations are found to be heavily damped over a rather wide band. Consequently, they do not participate as a separate branch of excitations in the low-temperature thermodynamics.eComment: 6 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

Double-exchange via degenerate orbitals

We consider the double-exchange for systems in which doped electrons occupy degenerate orbitals, treating the realistic situation with double degenerate $e_g$ orbitals. We show that the orbital degeneracy leads in general to formation of anisotropic magnetic structures and that in particular, depending on the doping concentration, the layered magnetic structures of the A-type and chain-like structures of the C-type are stabilized. The phase-diagram that we obtain provides an explanation for the experimentally observed magnetic structures of some over-doped (electron-doped) manganites of the type Nd$_{1-x}$Sr$_x$MnO$_3$, Pr$_{1-x}$Sr$_x$MnO$_3$ and Sm$_{1-x}$Ca$_x$MnO$_3$ with $x > 0.5$.Comment: 4 pages, 1 figur

Two-dimensional gapless spin liquids in frustrated SU(N) quantum magnets

A class of the symmetrically frustrated SU(N) models is constructed for quantum magnets based on the generators of SU(N) group. The total Hamiltonian lacks SU(N) symmtry. A mean field theory in the quasi-particle representation is developed for spin liquid states. Numerical solutions in two dimension indicate that the ground states are gapless and the quasi-particles are Dirac particles. The mechanism may be helpful in exploring the spin liquid phases in the spin-1 bilinear-biquadratic model and the spin-orbital model in higher dimensions.Comment: 9 pages, 3 figures, to appear in New Journal of Physic

A Quantum Monte Carlo Method and Its Applications to Multi-Orbital Hubbard Models

We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and inter-orbitals, intra-site exchange interaction and energy differences between orbitals. Based on our framework, we point out possible ways to investigate various phase transitions such as metal-insulator, magnetic and orbital order-disorder transitions without the minus sign problem. As an application, a two-band model is investigated by the projection QMC method and the ground state properties of this model are presented.Comment: 10 pages LaTeX including 2 PS figures, to appear in J.Phys.Soc.Jp

Doping dependence of the exchange energies in bilayer manganites: Role of orbital degrees of freedom

Recently, an intriguing doping dependence of the exchange energies in the bilayer manganites $La_{2-2x}Sr_{1+2x}Mn_2O_7$ has been observed in the neutron scattering experiments. The intra-layer exchange only weakly changed with doping while the inter-layer one drastically decreased. Here we propose a theory which accounts for these experimental findings. We argue, that the observed striking doping dependence of the exchange energies can be attributed to the evaluation of the orbital level splitting with doping. The latter is handled by the interplay between Jahn-Teller effect (supporting an axial orbital) and the orbital anisotropy of the electronic band in the bilayer structure (promoting an in-plane orbital), which is monitored by the Coulomb repulsion. The presented theory, while being a mean-field type, describes well the experimental data and also gives the estimates of the several interesting energy scales involved in the problem.Comment: Added references, corrected typos. To appear in Phys. Rev.

Volume contraction at the Jahn-Teller transition of LaMnO3_3

We have studied the volume collapse of LaMnO$_3$ at the Jahn- Teller (JT) transition temperature T$_{JT}$=750 K which has recently been found in high temperature powder x- ray and neutron diffraction experiments. We construct a model Hamiltonian involving the pseudospin of Mn$^{3+}$ e$_g$ states, the staggered JT distortion and the volume strain coordinate. We show that the anharmonic coupling between these primary and secondary order parameters leads to the first order JT phase transition associated with a comparatively large reduction of the unit cell volume of $\Delta$V/V$\simeq$ 10$^{-2}$. We explain the temperature dependence of JT distortions and volume strain and discuss the volume change as function of the anharmonic coupling constant. A continuous change to a second order transition as function of model parameters is obtained. This behaviour is also observed under Ba doping.Comment: 5 pages, 4 figure

Band structure of the Jahn-Teller polaron from Quantum Monte Carlo

A path-integral representation is constructed for the Jahn-Teller polaron (JTP). It leads to a perturbation series that can be summed exactly by the diagrammatic Quantum Monte Carlo technique. The ground-state energy, effective mass, spectrum and density of states of the three-dimensional JTP are calculated with no systematic errors. The band structure of JTP interacting with dispersionless phonons, is found to be similar to that of the Holstein polaron. The mass of JTP increases exponentially with the coupling constant. At small phonon frequencies, the spectrum of JTP is flat at large momenta, which leads to a strongly distorted density of states with a massive peak at the top of the band.Comment: 5 pages of REVTeX, 3 figure

Origin of G-type Antiferromagnetism and Orbital-Spin Structures in LaTiO3{\rm LaTiO}_3

The possibility of the $D_{3d}$ distortion of ${\rm TiO}_6$ octahedra is examined theoretically in order to understand the origin of the G-type antiferromagnetism (AFM(G)) and experimentally observed puzzling properties of ${\rm LaTiO}_3$. By utilizing an effective spin and pseudospin Hamiltonian with the strong Coulomb repulsion, it is shown that AFM(G) state is stabilized through the lift of the $t_{2g}$-orbital degeneracy accompanied by a tiny $D_{3d}$-distortion . The estimated spin-exchange interaction is in agreement with that obtained by the neutron scattering. Moreover, the level-splitting energy due to the distortion can be considerably larger than the spin-orbit interaction even when the distortion becomes smaller than the detectable limit under the available experimental resolution. This suggests that the orbital momentum is fully quenched and the relativistic spin-orbit interaction is not effective in this system, in agreement with recent neutron-scattering experiment.Comment: 9 pages, 6 figure