We explore mechanisms of orbital-order decay in the doped Mott insulators R_{1-x}(Sr,Ca)_{x}VO_{3} (R=Pr,Y,La) caused by charged (Sr,Ca) defects. Our unrestricted Hartree-Fock analysis focuses on the combined effect of random charged impurities and associated doped holes up to x=0.5. The study is based on a generalized multiband Hubbard model for the relevant vanadium t_{2g} electrons and includes the long-range (i) Coulomb potentials of defects and (ii) electron-electron interactions. We show that the rotation of t_{2g} orbitals, induced by the electric field of defects, is a very efficient perturbation that largely controls the suppression of orbital order in these compounds. We investigate the inverse participation number spectra and find that electron states remain localized on few sites even in the regime where orbital order is collapsed. From the change of kinetic and superexchange energy, we can conclude that the motion of doped holes, which is the dominant effect for the reduction of magnetic order in high-T_{c} compounds, is of secondary importance here.
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≥2) 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 nonhydrogenlike 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.
We study two Kitaev-Heisenberg t-J-like models on a honeycomb lattice, focusing on the zigzag magnetic phase of Na(2)IrO(3), and investigate hole motion by exact diagonalization and variational methods. The spectral functions are quite distinct from those of cuprates and are dominated by large incoherent spectral weight at high energy, almost independent of the microscopic parameters-a universal and generic feature for zigzag magnetic correlations. We explain why quasiparticles at low energy are strongly suppressed in the photoemission spectra and determine an analog of a pseudogap. We point out that the qualitative features of the predominantly incoherent spectra obtained within the two different models for the zigzag phase are similar, and they have a remarkable similarity to recently reported angular resolved photoemission spectra for Na(2)IrO(3).
We demonstrate that a Peierls dimerization can occur in ferromagnetic spin chains activated by thermal fluctuations. The dimer order parameter and entanglement measures are studied as functions of the modulation of the magnetic exchange interaction and temperature, using a spin-wave theory and the density-matrix renormalization group. We discuss the case where a periodic modulation is caused by spin-phonon coupling and the case where electronic states effectively induce such a modulation. The importance of the latter for a number of transition metal oxides is highlighted.
We introduce a microscopic model which unravels the physical mechanisms responsible for the observed phase diagram of the RVO3 perovskites. It reveals a nontrivial interplay between superexchange, the orbital-lattice coupling due to the GdFeO3-like rotations of the VO6 octahedra, and orthorhombic lattice distortions. We find that the lattice strain affects the onset of the magnetic and orbital order by partial suppression of orbital fluctuations. The present approach also provides a natural explanation of the observed reduction of magnon energies from LaVO3 to YVO3.
We investigate the spectral properties of a hole moving in a two-dimensional Hubbard model for strongly correlated t(2g) electrons. Although superexchange interactions are Ising-like, a quasi-one-dimensional coherent hole motion arises due to effective three-site terms. This mechanism is fundamentally different from the hole motion via quantum fluctuations in the conventional spin model with SU(2) symmetry. The orbital model describes also propagation of a hole in some e(g) compounds, and we argue that orbital degeneracy alone does not lead to hole self-localization.
We point out that large composite spin-orbital fluctuations in Mott insulators with t(2g) orbital degeneracy are a manifestation of quantum entanglement of spin and orbital variables. This results in a dynamical nature of the spin superexchange interactions, which fluctuate over positive and negative values, and leads to an apparent violation of the Goodenough-Kanamori rules.
Self-localization of holes in the Holstein t-J model is studied in the adiabatic limit using exact diagonalization and the retraceable path approximation. It is shown that the critical electron-phonon coupling lambda c decreases with increasing J and that this behavior is determined mainly by the incoherent rather than by the coherent motion of the hole. The obtained spin correlation functions in the localized region can be understood within a percolation picture where antiferromagnetic order can persist up to a substantial hole doping. These results restrict the possibility of self-localization of holes in lightly doped cuprates.
We use exact diagonalization combined with mean-field theory to investigate the phase diagram of the spin-orbital model for cubic vanadates. The spin-orbit coupling competes with Hund's exchange and triggers a novel phase, with the ordering of t(2g) orbital magnetic moments stabilized by the tilting of VO6 octahedra. It explains qualitatively spin canting and reduction of magnetization observed in YVO3. At finite temperature, an orbital instability in the C-type antiferromagnetic phase induces modulation of magnetic exchange constants even in the absence of lattice distortions. The calculated spin structure factor shows a magnon splitting at q-->=(0,0,pi / 2) due to the orbital dimerization.
