Complete bond-operator theory of the two-chain spin ladder

The discovery of the almost ideal, two-chain spin-ladder material (C_5H_12N)_2CuBr_4 has once again focused attention on this most fundamental problem in low-dimensional quantum magnetism. Within the bond-operator framework, three qualitative advances are introduced which extend the theory to all finite temperatures and magnetic fields in the gapped regime. This systematic description permits quantitative and parameter-free experimental comparisons, which are presented for the specific heat, and predictions for thermal renormalization of the triplet magnon excitations.Comment: 12 pages, 10 figure

Dynamical Properties of an Antiferromagnet near the Quantum Critical Point: Application to LaCuO_2.5

For a system of two-chain spin ladders, the ground state for weak interladder coupling is the spin-liquid state of the isolated ladder, but is an ordered antiferromagnet (AF) for sufficiently large interactions. We generalize the bond-operator mean-field theory to describe both regimes, and to focus on the transition between them. In the AF phase near the quantum critical point (QCP) we find both spin waves and a low-lying but massive amplitude mode which is absent in a conventional AF. The static susceptibility has the form $\chi(T) = \chi_0 + a T^2$, with $\chi_0$ small for a system near criticality. We consider the dynamical properties to examine novel features due to the presence of the amplitude mode, and compute the dynamic structure factor. LaCuO$_{2.5}$ is thought to be such an unconventional AF, whose ordered phase is located very close to the QCP of the transition to the spin liquid. From the N\'eel temperature we deduce the interladder coupling, the small ordered moment and the gap in the amplitude mode. The dynamical properties unique to near-critical AFs are expected to be observable in LaCuO$_{2.5}$.Comment: 29 pages in RevTeX preprint format, 10 figures included. Figure 11 (930kB compressed) available on the WWW at http://itp.ethz.ch/Preprints/Norman

Multi-triplet bound states and finite-temperature dynamics in highly frustrated quantum spin ladders

Low-dimensional quantum magnets at finite temperatures present a complex interplay of quantum and thermal fluctuation effects in a restricted phase space. While some information about dynamical response functions is available from theoretical studies of the one-triplet dispersion in unfrustrated chains and ladders, little is known about the finite-temperature dynamics of frustrated systems. Experimentally, inelastic neutron scattering studies of the highly frustrated two-dimensional material SrCu$_2$(BO$_3$)$_2$ show an almost complete destruction of the one-triplet excitation band at a temperature only 1/3 of its gap energy, accompanied by strong scattering intensities for apparent multi-triplet excitations. We investigate these questions in the frustrated spin ladder and present numerical results from exact diagonalization for the dynamical structure factor as a function of temperature. We find anomalously rapid transfer of spectral weight out of the one-triplet band and into both broad and sharp spectral features at a wide range of energies, including below the zero-temperature gap of this excitation. These features are multi-triplet bound states, which develop particularly strongly near the quantum phase transition, fall to particularly low energies there, and persist to all the way to infinite temperature. Our results offer valuable insight into the physics of finite-temperature spectral functions in SrCu$_2$(BO$_3$)$_2$ and many other highly frustrated spin systems.Comment: 22 pages, 19 figures; published version: many small modification

Efficient Quantum Monte Carlo simulations of highly frustrated magnets: the frustrated spin-1/2 ladder

Quantum Monte Carlo simulations provide one of the more powerful and versatile numerical approaches to condensed matter systems. However, their application to frustrated quantum spin models, in all relevant temperature regimes, is hamstrung by the infamous "sign problem." Here we exploit the fact that the sign problem is basis-dependent. Recent studies have shown that passing to a dimer (two-site) basis eliminates the sign problem completely for a fully frustrated spin model on the two-leg ladder. We generalize this result to all partially frustrated two-leg spin-1/2 ladders, meaning those where the diagonal and leg couplings take any antiferromagnetic values. We find that, although the sign problem does reappear, it remains remarkably mild throughout the entire phase diagram. We explain this result and apply it to perform efficient quantum Monte Carlo simulations of frustrated ladders, obtaining accurate results for thermodynamic quantities such as the magnetic specific heat and susceptibility of ladders up to L=200 rungs (400 spins 1/2) and down to very low temperatures.Comment: 26 pages including 12 figures; this version: minor modifications in sections 3.3 and 4.

Kosmotropes and chaotropes: modelling preferential exclusion, binding and aggregate stability

Kosmotropic cosolvents added to an aqueous solution promote the aggregation of hydrophobic solute particles, while chaotropic cosolvents act to destabilise such aggregates. We discuss the mechanism for these phenomena within an adapted version of the two-state Muller-Lee-Graziano model for water, which provides a complete description of the ternary water/cosolvent/solute system for small solute particles. This model contains the dominant effect of a kosmotropic substance, which is to enhance the formation of water structure. The consequent preferential exclusion both of cosolvent molecules from the solvation shell of hydrophobic particles and of these particles from the solution leads to a stabilisation of aggregates. By contrast, chaotropic substances disrupt the formation of water structure, are themselves preferentially excluded from the solution, and thereby contribute to solvation of hydrophobic particles. We use Monte Carlo simulations to demonstrate at the molecular level the preferential exclusion or binding of cosolvent molecules in the solvation shell of hydrophobic particles, and the consequent enhancement or suppression of aggregate formation. We illustrate the influence of structure-changing cosolvents on effective hydrophobic interactions by modelling qualitatively the kosmotropic effect of sodium chloride and the chaotropic effect of urea.Comment: 13 pages, 12 figures; inclusion of review material, parameter analysis and comparison of kosmotropic and chaotropic effect

Circulating-current states and ring-exchange interactions in cuprates

We consider the consequences for circulating-current states of a cyclic, four-spin, ``ring-exchange'' interaction of the type shown recently to be significant in cuprate systems. The real-space Hartree-Fock approach is used to establish the existence of charge-current and spin-current phases in a generalized Hubbard model for the CuO_2 planes in cuprates. We compare the results of the Hartree-Fock approximation with the correlated states renormalized by Gutzwiller projection factors which allows us to gauge the qualitative effects of projection to no double site occupancy. We find that charge flux states may be competitive in cuprates, whereas spin flux states are suppressed in the strongly correlated regime. We then include the ring-exchange interaction and demonstrate its effect on current-carrying states both at and away from half-filling.Comment: 14 pages, 11 figure