An exact-diagonalization technique on small clusters is used to calculate the dynamical density correlation functions of the dimerized t-J chain and coupled anisotropic t-J ladders (trellis lattice) at quarter filling, i.e., the systems regarded as a network of pairs (dimers or rungs) of sites coupled weakly via the hopping and exchange interactions. We thereby demonstrate that the intersite Coulomb repulsions between the pairs induce a low-energy collective mode in the charge excitations of the systems where the internal charge degrees of freedom of the pairs play an essential role. Implications to the electronic states of NaV_2O_5, i.e., fluctuations of the valence state of V ions and phase transition as a charge ordering, are discussed.
We present density matrix renormalization group calculations of the ground-state properties of quarter-filled ladders including static electron-lattice coupling. Isolated ladders and two coupled ladders are considered, with model parameters obtained from band-structure calculations for ${\ensuremath{\alpha}}^{\ensuremath{'}}\text{\ensuremath{-}}\mathrm{Na}{\mathrm{V}}_{2}{\mathrm{O}}_{5}$. The relevant Holstein coupling to the lattice causes static out-of-plane lattice distortions, which appear concurrently with a charge-ordered state and which exhibit the same zigzag pattern observed in experiments. The inclusion of electron-lattice coupling drastically reduces the critical nearest-neighbor Coulomb repulsion
Vc needed to obtain the charge-ordered state. No spin gap is present in the ordered phase. The charge ordering is driven by the Coulomb repulsion and the electron-lattice interaction. With electron-lattice interaction, coupling two ladders has virtually no effect on
Vc or on the characteristics of the charge-ordered phase. At
V=0.46eV, a value consistent with previous estimates, the lattice distortion, charge gap, charge-order parameter, and the effective spin coupling are in good agreement with experimental data for
NaV2O5.
Various forms of antiferromagnetic exchange interaction among quantized spins in one-dimensional and quasi-one-dimensional lattices are examined. Primary results are reported in two real compounds, the sodium vanadate NaV2O5 and the copper germanate CuGeO3, and in a class of compounds of real materials modeled as dimerized antiferromagnetically coupled spin-1/2 chains susceptible to spin-1 impurity doping and that include such examples as the strontium cuprate Sr14Cu24O41 and vanadium pyrophosphate (VO)2P2O7. Sodium vanadate, NaV2O5, a quarter-filled two-leg ladder compound that was originally thought to be composed of magnetic legs and nonmagnetic legs was subsequently shown to be a charge ordered system below room temperature. Initial models of the material as isolated antiferromagnetically coupled spin-1/2 chains can be mapped to the subsequently resolved magnetic system of the charge ordered state with the spins on molecular orbitals of V-O-V rungs antiferromagentically coupled between neighboring rungs either on the same ladder or on neighboring ladders. Comparing the model's dynamic structure factor to inelastic neutron scattering data could distinguish between the proposed spin coupling schemes and consequently reveal the details of the interaction between the lattice and the "zig-zag" charge density as well as the magnetic stabilization of the low temperature phase. Copper germanate, the first and only known inorganic spin-Peierls compound, exhibits a strong temperature dependent exchange coupling pattern among the spin-1/2 Cu2+ chains. Above the spin-Peierls transition temperature an unmodulated antiferromagnetic nearest neighbor exchange interaction J1 competes with an antiferromagnetic next nearest neighbor interaction J2. The next nearest neighbor exchange represents an effective coupling equivalent to the net effect of all longer range exchange interactions. This frustration to the nearest neighbor spin exchange produces a distinctive magnetic susceptibility χ (T) much different from the Bonner-Fisher susceptibility of the spin-1/2 Heisenberg chain with nearest neighbor antiferromagnetic exchange only. The ratio of the second to first nearest neighbor couplings α = J2/J1 ≈ 0.36 is sufficient to open a spontaneous gap in the spin-wave excitation spectrum at low temperatures. Below TSP = 14K, the dynamical structure factor is used to fit the dimerization δ and the exchange interactions J1 and J2 to the inelastic neutron scattering data of CuGeO3 at T = 10K. It is found that both δ and α increase significantly at lower temperatures, relative to the values obtained in the high temperature phase and at the onset of dimeration at 14 K. Static structure factor calculations how Scattering inconsistent with the δâJ1âJ2 model and can be attributed primarily to the phonon degrees of freedom but possibly also to the couplings between chains in the b and a directions of the crystal lattice. Structurally dimerized compounds of antiferromagnetic spin-1/2 chains possess dynamic structure factor and magnetic susceptibility features that are very sensitive to doping with magnetic and nonmagnetic impurities. It is shown that the effects of spin-1 impurities are very similar to those of nonmagnetic (S = 0) impurities if the coupling between impurity and native spin is about the same magnitude as or larger than between native S = 1/2 spins. The microscopic origins of the similarity can be appreciated with the consideration that neighboring spins to the impurity find it more energetically favorable to couple to the impurity than the other spins of the lattice. Thus the spin-1 impurity and its neighboring S = 1/2 spins decouple from the lattice, creating a nonmagnetic break in the chain. The spins that now observe a nonmagnetic cluster on one side can couple to the S = 1/2 spins on the other side with a higher AF correlation than in the pure compound since they do not have to have a ï¬uctuating dimer resonating between two neighbors. Such enhancements to the local correlations can stabilize the global AF order in one dimensional compounds as shown in theoretical and experimental studies of CuGeO3. ED calculations of the dynamic structure factor show that S(q, ω) developes states with ω = 0 in the gap at q = π. Magnetic susceptibilites in the presense of spin-1 impurities were obtained for 80 site chains by QMC simulations and for 16 site chains by ED calculations. An impurity concentration-dependent second peak in the low temperature region reveals an increasing second maximum with T as observed in doped copper germanates and suggests that the results of the study are applicable even to phonon mediated dimerization. This is not immediately apparent because spin-phonon coupling could distort the dimerization patterns. However, experimental and theoretical results show that elastic coupling between chains can stabilize the dimerization pattern due to the impurities and the results will still apply.
We investigate the ground-state phase diagram of the quarter-filled Hubbard ladder with nearest-neighbor Coulomb repulsion
V using the density matrix renormalization-group technique. The ground state is homogeneous at small
V, a ``checkerboard'' charge-ordered insulator at large
V and not too small on site Coulomb repulsion U, and is phase separated for moderate or large
V and small U. The zero-temperature transition between the homogeneous and the charge-ordered phase is found to be second order. In both the homogeneous and the charge-ordered phases the existence of a spin gap mainly depends on the ratio of interchain to intrachain hopping. In the second part of the paper we construct an effective Hamiltonian for the spin degrees of freedom in the strong-coupling, charge-ordered regime that maps the system onto a frustrated spin chain. The opening of a spin gap is thus connected with spontaneous dimerization.
Coulomb repulsion between electrons moving on a frustrated lattice can give rise, at simple commensurate electronic densities, to exotic insulating phases of matter. Such a phenomenon is illustrated using an extended $t\text{\ensuremath{-}}J$ model on a planar pyrochlore lattice for which the work on the quarter-filled case [D. Poilblanc et al., Phys. Rev. B 75, 220503 (2007)] is complemented and extended to
1∕8 and
3∕8 fillings. The location of the metal-insulator transition as a function of the Coulomb repulsion is shown to depend strongly on the sign of the hopping. Quite generally, the metal-insulator transition is characterized by lattice symmetry breaking but the nature of the insulating Mott state is more complex than a simple charge density wave. Indeed, in the limit of large Coulomb repulsion, the physics can be described in the framework of (extended) quantum fully packed loop or dimer models carrying extra spin degrees of freedom. Various diagonal and off-diagonal plaquette correlation functions are computed and the low-energy spectra are analyzed in detail in order to characterize the nature of the insulating phases. We provide evidence that, as for an electronic density of
n=1∕2 (quarter filling), the system at
n=1∕4 or
n=3∕4 exhibits also plaquette order by forming a (lattice rotationally invariant) resonant singlet pair crystal, although with a quadrupling of the lattice unit cell (instead of a doubling for
n=1∕2) and a fourfold degenerate ground state. Interestingly, qualitative differences with the bosonic analog (e.g., known to exhibit columnar order at
n=1∕4) emphasize the important role of the spin degrees of freedom in, e.g., stabilizing plaquette phases with respect to rotational symmetry-breaking phases.
An extended Hubbard model with large short and long-ranged Coulomb repulsions and distant transfer is numerically investigated by use of the Lanczos exact diagonalization (ED) method to study the charge order and unconditional dimerization of a chain at density rho (ρ)= 0.4. From the analysis of the spin and charge correlation functions, a picture consistent with the formation of a dimer insulating state, which is of Wigner lattice-type (WL) charge order (CO), is obtained. The next-nearest neighbour (NNN) hopping t2 enhances the intradimer correlations and weakens the interdimer correlations. Implications for the CuO2 chains in Sr14Cu24O41 are discussed.We have also introduced a Heisenberg model which parametrically depends on hole positions. If the electrostatic hole-hole repulsion is included such a model allows to evaluate all energy eigenvalues and eigenstates (for small system size) and thus enables us to evaluate thermodynamic properties as function of temperature,magnetic field, and doping. Assuming certain exchange constants we can investigate the influence of the electrostatic hole-hole repulsion on ground state properties as well as on thermal averages like the magnetization which include contributions of low-lying spin-hole configurations.
An extended Hubbard model that includes not only on-site but also intersite Coulomb repulsion and distant transfer is numerically investigated using the exact Lanczos diagonalization method for finite-size systems up to
L=20 sites. The aim is to study the charge order and unconditional dimerization of a chain at density $\ensuremath{\rho}=0.4$. From the analysis of the spin and charge correlation functions, we deduce the formation of a dimer insulating state which is a Wigner lattice-type charge ordered state. The next-nearest-neighbor hopping
t2 enhances the intradimer correlations and weakens the interdimer correlations. Implications for the
CuO2 chains in
Sr14Cu24O41 are discussed.