Orbital fluctuations in the RRVO3_3 perovskites

The properties of Mott insulators with orbital degrees of freedom are described by spin-orbital superexchange models, which provide a theoretical framework for understanding their magnetic and optical properties. We introduce such a model derived for $(xy)^1(yz/zx)^1$ configuration of V$^{3+}$ ions in the $R$VO$_3$ perovskites, $R$=Lu,Yb,$\cdots$,La, and demonstrate that $\{yz,zx\}$ orbital fluctuations along the $c$ axis are responsible for the huge magnetic and optical anisotropies observed in the almost perfectly cubic compound LaVO$_3$. We argue that the GdFeO$_3$ distortion and the large difference in entropy of $C$-AF and $G$-AF phases is responsible for the second magnetic transition observed at $T_{N2}$ in YVO$_3$. Next we address the variation of orbital and magnetic transition temperature, $T_{\rm OO}$ and $T_{N1}$, in the $R$VO$_3$ perovskites, after extending the spin-orbital model by the crystal-field and the orbital interactions which arise from the GdFeO$_3$ and Jahn-Teller distortions of the VO$_6$ octahedra. We further find that the orthorhombic distortion which increases from LaVO$_3$ to LuVO$_3$ plays a crucial role by controlling the orbital fluctuations, and via the modified orbital correlations influences the onset of both magnetic and orbital order.Comment: 25 pages, 10 figure

Defects, disorder and strong electron correlations in orbital degenerate, doped Mott insulators

We elucidate the effects of defect disorder and $e$-$e$ interaction on the spectral density of the defect states emerging in the Mott-Hubbard gap of doped transition-metal oxides, such as Y$_{1-x}$Ca$_{x}$VO$_{3}$. A soft gap of kinetic origin develops in the defect band and survives defect disorder for $e$-$e$ interaction strengths comparable to the defect potential and hopping integral values above a doping dependent threshold, otherwise only a pseudogap persists. These two regimes naturally emerge in the statistical distribution of gaps among different defect realizations, which turns out to be of Weibull type. Its shape parameter $k$ determines the exponent of the power-law dependence of the density of states at the chemical potential ($k-1$) and hence distinguishes between the soft gap ($k\geq2$) and the pseudogap ($k<2$) regimes. Both $k$ and the effective gap scale with the hopping integral and the $e$-$e$ interaction in a wide doping range. The motion of doped holes is confined by the closest defect potential and the overall spin-orbital structure. Such a generic behavior leads to complex non-hydrogen-like defect states that tend to preserve the underlying $C$-type spin and $G$-type orbital order and can be detected and analyzed via scanning tunneling microscopy.Comment: 5 pages, 4 figure

Magnetism of one-dimensional Wigner lattices and its impact on charge order

The magnetic phase diagram of the quarter-filled generalized Wigner lattice with nearest- and next-nearest-neighbor hopping t_1 and t_2 is explored. We find a region at negative t_2 with fully saturated ferromagnetic ground states that we attribute to kinetic exchange. Such interaction disfavors antiferromagnetism at t_2 <0 and stems from virtual excitations across the charge gap of the Wigner lattice, which is much smaller than the Mott-Hubbard gap proportional to U. Remarkably, we find a strong dependence of the charge structure factor on magnetism even in the limit U to infinity, in contrast to the expectation that charge ordering in the Wigner lattice regime should be well described by spinless fermions. Our results, obtained using the density-matrix renormalization group and exact diagonalization, can be transparently explained by means of an effective low-energy Hamiltonian

Magnetic properties of spin-orbital polarons in lightly doped cobaltates

We present a numerical treatment of a spin-orbital polaron model for Na_xCoO_2 at small hole concentration (0.7 < x < 1). We demonstrate how the polarons account for the peculiar magnetic properties of this layered compound: They explain the large susceptibility; their internal degrees of freedom lead both to a negative Curie-Weiss temperature and yet to a ferromagnetic intra-layer interaction, thereby resolving a puzzling contradiction between these observations. We make specific predictions on the momentum and energy location of excitations resulting from the internal degrees of freedom of the polaron, and discuss their impact on spin-wave damping.Comment: 4+ pages, 6 figures, accepted for publication in Phys. Rev. Let

Quantum phase transitions in exactly solvable one-dimensional compass models

We present an exact solution for a class of one-dimensional compass models which stand for interacting orbital degrees of freedom in a Mott insulator. By employing the Jordan-Wigner transformation we map these models on noninteracting fermions and discuss how spin correlations, high degeneracy of the ground state, and $Z_2$ symmetry in the quantum compass model are visible in the fermionic language. Considering a zigzag chain of ions with singly occupied $e_g$ orbitals ($e_g$ orbital model) we demonstrate that the orbital excitations change qualitatively with increasing transverse field, and that the excitation gap closes at the quantum phase transition to a polarized state. This phase transition disappears in the quantum compass model with maximally frustrated orbital interactions which resembles the Kitaev model. Here we find that finite transverse field destabilizes the orbital-liquid ground state with macroscopic degeneracy, and leads to peculiar behavior of the specific heat and orbital susceptibility at finite temperature. We show that the entropy and the cooling rate at finite temperature exhibit quite different behavior near the critical point for these two models.Comment: 15 pages, 14 figure

Contact angle of sessile drops in Lennard-Jones systems

Molecular dynamics simulation is used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and dewetting is investigated by varying the solid--fluid dispersive interaction energy. The temperature is varied between the triple point and the critical temperature. A correlation is obtained for the contact angle in dependence of the temperature and the dispersive interaction energy. Size effects are studied by varying the number of fluid particles at otherwise constant conditions, using up to 150 000 particles. For particle numbers below 10 000, a decrease of the contact angle is found. This is attributed to a dependence of the solid-liquid surface tension on the droplet size. A convergence to a constant contact angle is observed for larger system sizes. The influence of the wall model is studied by varying the density of the wall. The effective solid-fluid dispersive interaction energy at a contact angle of 90 degrees is found to be independent of temperature and to decrease linearly with the solid density. A correlation is developed which describes the contact angle as a function of the dispersive interaction, the temperature and the solid density. The density profile of the sessile drop and the surrounding vapor phase is described by a correlation combining a sigmoidal function and an oscillation term