Electronic structure of spin-chain compounds: common features

The incommensurate composite systems M₁₄Cu₂₄O₄₁ (M = Ca, Sr, La) are based on two fundamental structural units: CuO₂ chains and Cu₂O₃ ladders. We present electronic structure calculations within density functional theory in order to address the interrelations between chains and ladders. The calculations account for the details of the crystal structure by means of a unit cell comprising 10 chain and 7 ladder units. It turns out that chains and ladders can be treated independently, which allows us to introduce a model system based on a reduced unit cell. For the CuO₂ chains, we find two characteristic bands at the Fermi energy. Tight binding fits yield nearest and next-nearest neighbour interactions of the same order of magnitude.     

Stripes on a 6-leg Hubbard ladder

While density matrix renormalization group calculations find stripes on doped n-leg t-J ladders, little is known about the possible formation of stripes on n-leg Hubbard ladders. Here we report results for a 7x6 Hubbard model with four holes. We find that a stripe forms for values of U/t ranging from 6 to 20. For U/t approximately 3-4, the system exhibits the domain wall feature of a stripe, but the hole density is very broadened.     

Spin-liquid versus dimerized ground states in a frustrated Heisenberg antiferromagnet

We present a density matrix renormalization group study of the ground-state properties of spin-1/2 frustrated J1-J3 Heisenberg n(l)-leg ladders (with n(l) up to 8). For strong frustration (J(3)/J(1) approximately 0.5), both even-leg and odd-leg ladders display a finite gap to spin excitations, which we argue remains finite in the two-dimensional limit. In this regime, on odd-leg ladders the ground state is spontaneously dimerized, in agreement with the Lieb-Schultz-Mattis prediction, while on even-leg ladders the dimer correlations decay exponentially. The magnitude of the dimer order parameter decreases as the number of legs increases, consistent with a two-dimensional spin-liquid ground state.     

Exotic gapless mott insulators of bosons on multileg ladders

We present evidence for an exotic gapless insulating phase of hard-core bosons on multileg ladders with a density commensurate with the number of legs. In particular, we study in detail a model of bosons moving with direct hopping and frustrating ring exchange on a 3-leg ladder at ν=1/3 filling. For sufficiently large ring exchange, the system is insulating along the ladder but has two gapless modes and power law transverse density correlations at incommensurate wave vectors. We propose a determinantal wave function for this phase and find excellent comparison between variational Monte Carlo and density matrix renormalization group calculations on the model Hamiltonian, thus providing strong evidence for the existence of this exotic phase. Finally, we discuss extensions of our results to other N-leg systems and to N-layer two-dimensional structures.     

A high resolution synchrotron x-ray study of the weakly-incommensurate phase of high stage bromine-intercalated graphite

We report the results of a high resolution synchrotron x-ray scattering study of the weakly incommensurate stripe domain phase of high stage bromine-intercalated graphite. The translational order in this system is two-dimensional in nature.) We demonstrate power-law behaviour at five harmonics (G) of the mass density wave, and confirm the scaling of the structure factor withG ². Our results are consistent with recent theories of the two dimensional uniaxial commensurate-incommensurate transition, which are based on an entropically wandering domain wall picture of the incommensurate phase. We demonstrate that, in this system, the domain walls have a width much less than their separation so that significant molecular displacements from the commensurate sites occur within a unit cell. Close to the transition, we observe hysteresis.     

Orbital currents and charge density waves in a generalized Hubbard ladder

We study a generalized Hubbard model on the two-leg ladder at zero temperature, focusing on a parameter region with staggered flux (SF)/d-density wave (DDW) order. To guide our numerical calculations, we first investigate the location of a SF/DDW phase in the phase diagram of the half-filled weakly interacting ladder using a perturbative renormalization group (RG) and bosonization approach. For hole doping δ away from half-filling, finite-system density-matrix renormalization-group (DMRG) calculations are used to study ladders with up to 200 rungs for intermediate-strength interactions. In the doped SF/DDW phase, the staggered rung current and the rung electron density both show periodic spatial oscillations, with characteristic wavelengths 2/δ and 1/δ, respectively, corresponding to ordering wavevectors 2k_F and 4k_F for the currents and densities, where 2k_F = π (1 − δ). The density minima are located at the anti-phase domain walls of the staggered current. For sufficiently large dopings, SF/DDW order is suppressed. The rung density modulation also exists in neighboring phases where currents decay exponentially. We show that most of the DMRG results can be qualitatively understood from weak-coupling RG/bosonization arguments. However, while these arguments seem to suggest a crossover from non-decaying correlations to power-law decay at a length scale of order 1/δ, the DMRG results are consistent with a true long-range order scenario for the currents and densities.     

Role of charge fluctuation in Q1D organic superconductor (TMTSF)2ClO4

We have theoretically investigated the spin and charge fluctuations in the quasi-one dimensional organic superconductor (TMTSF)₂ClO₄. Using the extended multi-site Hubbard model, which contains four sites in a unit cell and the transfer energies obtained by the extended Hückel method, we calculate the linearized gap equation with the random phase approximation, to find novel order parameters of superconductivity due to several kinds of charge fluctuations induced by the anisotropic intersite repulsive interactions. For the singlet state, the order parameter with line nodes appears in the case of the strong charge fluctuation, while the order parameter with anisotropic gap suggested by Shimahara is reproduced in the spin fluctuation. The triplet state is also obtained for the wide parameter range of repulsive interactions due to a cooperation between charge and spin fluctuations.     

Surface alloys, overlayer and incommensurate structures of Bi on Cu(1 1 1)

Using surface X-ray diffraction, we have determined the structure of three different sub-monolayer phases of Bi on Cu(1 1 1). In contrast to an early report, we find that at a coverage of 1/3 monolayer a substitutional surface alloy is formed with a (√3 × √3)R30° unit cell. For increasing coverage, de-alloying occurs, leading to an overlayer structure at a coverage of 0.5 ML in which the Bi atoms form zigzag chains. The surface contains three domains of this phase. Finally, at a slightly higher coverage of 0.53 ML, the unit cell is compressed in one direction, leading to a uniaxial-incommensurate phase with three rotational domains.The structure determination includes relaxations in the topmost layers and therefore allows a detailed comparison of the most important bond distances. This shows that an increased charge density of the Cu(1 1 1) surface is the main driving force for the different phases.     

Ising phases of Heisenberg ladders in a magnetic field

We show that Dzyaloshinskii-Moriya (DM) interactions can substantially modify the phase diagram of spin-1/2 Heisenberg ladders in a magnetic field provided they compete with exchange. For nonfrustrated ladders, they induce a local magnetization along the DM vector that turns the gapless intermediate phase into an Ising phase with broken translational symmetry, while for frustrated ladders, they extend the Ising order of the half-integer plateau to the surrounding gapless phases of the purely Heisenberg case. Implications for experimental ladder and dimer systems are discussed.     

Spin and charge ordering in three-leg ladders in oxyborates

We study the spin ordering within the three-leg ladders present in the oxyborate Fe3O2BO3 consisting of localized classical spins interacting with conduction electrons (one electron per rung). We also consider the competition with antiferromagnetic superexchange interactions to determine the magnetic phase diagram. Besides a ferromagnetic phase we find (i) a phase with ferromagnetic rungs ordered antiferromagnetically and (ii) a zigzag canted spin ordering along the legs. We also determine the induced charge ordering within the different phases and the interplay with lattice instability. Our model is discussed in connection with the lattice dimerization transition observed in this system, emphasizing the role of the magnetic structure.     

Charge density plateaux and insulating phases in the $\mathsf{t-J}$ model with ladder geometry

We discuss the occurrence and the stability of charge density plateaux in ladder-like t-J systems (at zero magnetization M = 0) for the cases of 2- and 3-leg ladders. Starting from isolated rungs at zero leg coupling, we study the behaviour of plateaux-related phase transitions by means of first order perturbation theory and compare our results with Lanczos diagonalizations for t-J ladders (N = 2 × 8) with increasing leg couplings. Furthermore we discuss the regimes of rung and leg couplings that should be favoured for the appearance of the charge density plateaux.Received: 28 July 2003, Published online: 8 December 2003PACS: 71.10.Fd Lattice fermion models (Hubbard model, etc.) - 71.27. + a Strongly correlated electron systems; heavy fermions - 75.10.-b General theory and models of magnetic ordering - 75.10.Jm Quantized spin models     

Annealedn-vectorp-spin model

A disorderedn-vector model withp spin interactions is introduced and studied in mean field theory for the annealed case. We present complete solutions for the casesn=2 andn=3, and have obtained explicit order parameter equations for all the stable solutions for arbitraryn. For alln andp we find one stable high-temperature phase and one stable low-temperature phase. The phase transition is of first order. Forn=2, it is continuous in the order parameters for p4 and has a jump discontinuity in the order parameters ifp>4. Forn=3, it has a jump discontinuity in the order parameters for allp.     

Simulation of flux lines with columnar pins: bose glass and entangled liquids

Using path integral Monte Carlo we simulate a 3D system of up to 1000 magnetic flux lines by mapping it onto interacting bosons in (2+1)D. With increasing temperatures we find first order melting from an ordered solid to an entangled liquid signaled by a finite entropy jump and sharp discontinuities of the defect density and the structure factor S(G). For a particular density of strong columnar pins the crystal is transformed into a Bose glass phase with patches of crystalline order disrupted by the trapped vortices at the pinning sites but with no overall positional or orientational order. This glassy phase melts into a defected entangled liquid through a continuous transition.     

Zero-modes and thermodynamics of disordered spin-1/2 ladders

The influence of non-magnetic doping on the thermodynamic properties of two-leg S = 1/2 spin ladders is studied in this paper. It is shown that, for a weak interchain coupling, the problem can be mapped onto a model of random mass Dirac (Majorana) fermions. We investigate in detail the structure of the fermionic states localized at an individual mass kink (zero-modes) in the framework of a generalized Dirac model. The low-temperature thermodynamic properties are dominated by these zero-modes. We use the single-fermion density of states, known to exhibit the Dyson singularity in the zero-energy limit, to construct the thermodynamics of the spin ladder. In particular, we find that the magnetic susceptibility χ diverges at T → 0 as 1/T ln²(1/T), and the specific heat behaves as C 1/ln³(1/T). The predictions on magnetic susceptibility are consistent with the most recent results of quantum Monte Carlo simulations on doped ladders with randomly distributed impurities. We also calculate the average staggered magnetic susceptibility induced in the system by such defects.     

The ground state of the two-leg Hubbard ladder a density-matrix renormalization group study

We present density-matrix renormalization group results for the ground state properties of two-leg Hubbard ladders. The half-filled Hubbard ladder is an insulating spin-gapped system, exhibiting a crossover from a spin liquid to a band insulator as a function of the interchain hopping matrix element. When the system is doped, there is a parameter range in which the spin gap remains. In this phase, the doped holes from singlet pairs and the pair field and the “4k_F” density correlations associated with pair-density fluctuations decay as power laws, while the “2k_F” charge density wave correlations decay exponentially. We discuss the behavior of the exponents of the pairing and density correlations within this spin-gapped phase. Additional one-band Luttinger liquid phases which occur in the large interband hopping regime are also discussed.     

Charge-carrier density collapse in La0.67Ca0.33MnO3and La0.67Sr0.33MnO3 epitaxial thin films

We measured the temperature dependence of the linear high field Hall resistivity of ( K) and ( K) thin films in the temperature range from 4 K up to 360 K in magnetic fields up to 20 T. At low temperatures we find a charge-carrier density of 1.3 and 1.4 holes per unit cell for the Ca- and Sr-doped compound, respectively. In this temperature range electron-magnon scattering contributes to the longitudinal resistivity. At the ferromagnetic transition temperature a dramatic drop in the number of charge-carriers n down to 0.6 holes per unit cell, accompanied by an increase in unit cell volume, is observed. Corrections of the Hall data due to a non saturated magnetic state will lead a more pronounced charge-carrier density collapse. Received 22 July 1999 and Received in final form 7 October 1999     

Phase Separation in the Neutral Falicov–Kimball Model

The Falicov–Kimball model consists of spinless electrons and classical particles (ions) on a lattice. The electrons hop between nearest neighbor sites, while the ions do not. We consider the model with equal numbers of ions and electrons and with a large on-site attractive force between ions and electrons. For densities 1/4 and 1/5, the ion configuration in the ground state had been proved to be periodic. We prove that for density 2/9 it is periodic as well. However, for densities between 1/4 and 1/5 other than 2/9 we prove that the ion configuration in the ground state is not periodic. Instead there is phase separation. For densities in (1/5, 2/9) the ground-state ion configuration is a mixture of the density 1/5 and 2/9 ground-state ion configurations. For the interval (2/9, 1/4) it is a mixture of the density 2/9 and 1/4 ground states.     

Charge Stripes Due to Electron Correlations in the Two-Dimensional Spinless Falicov—Kimball Model

We calculate the restricted phase diagram for the Falicov–Kimball model on a two-dimensional square lattice. We consider the limit where the average conduction electron density is equal to the average localized electron density, which is the limit related to the S _z =0 states of the Hubbard model. After considering over 20,000 different candidate phases (with a unit cell of 16 sites or less) and their thermodynamic mixtures, we find only about 100 stable phases in the ground-state phase diagram, where the ground state is usually the phase separated mixture of two or three stable phases, that often have different electron densities than in the Maxwell-constructed mixture. We analyze these phases to describe where stripe phases occur and relate these discoveries (were appropriate) to the physics behind stripe formation in the Hubbard model.     

Scaling exponents for kinetic roughening in higher dimensions

We discuss the results of extensive numerical simulations in order to estimate the scaling exponents associated with kinetic roughening in higher dimensions, up tod=7 + l. To this end, we study the restricted solid-on-solid growth model, for which we employ a novel fitting ansatz for the spatially averaged height correlation function¯G(t)t ² to estimate the scaling exponent. Using this method, we present a quantitative determination of ind=3 + 1 and 4+1 dimensions. To check the consistency of these results, we also compute the interface width and determine andx from it independently. Our results are in disagreement with all existing theories and conjectures, but in four dimensions they are in good agreement with recent simulations of Forrest and Tang for a different growth model. Above five dimensions, we use the time dependence of the width to obtain lower bound estimates for. Within the accuracy of our data, we find no indication of an upper critical dimension up tod = 7 + 1.