Atomic scale lattice distortions and domain wall profiles

We present an atomic scale theory of lattice distortions using strain related variables and their constraint equations. Our approach connects constrained {\it atomic length} scale variations to {\it continuum} elasticity and describes elasticity at several length scales. We apply the approach to a two-dimensional square lattice with a monatomic basis, and find the elastic deformations and hierarchical atomic relaxations in the vicinity of a domain wall between two different homogeneous strain states. We clarify the microscopic origin of gradient terms, some of which are included phenomenologically in Ginzburg-Landau theory, by showing that they are anisotropic.Comment: 6 figure

Polaron Coherence as Origin of the Pseudogap Phase in High Temperature Superconducting Cuprates

Within a two component approach to high Tc copper oxides including polaronic couplings, we identify the pseudogap phase as the onset of polaron ordering. This ordering persists in the superconducting phase. A huge isotope effect on the pseudogap onset temperature is predicted and in agreement with experimental data. The anomalous temperature dependence of the mean square copper oxygen ion displacement observed above, at and below Tc stems from an s-wave superconducting component of the order parameter, whereas a pure d-wave order parameter alone can be excluded.Comment: 7 pages, 2 figure

Coupled Cluster Method Calculations Of Quantum Magnets With Spins Of General Spin Quantum Number

We present a new high-order coupled cluster method (CCM) formalism for the ground states of lattice quantum spin systems for general spin quantum number, $s$. This new ``general-$s$'' formalism is found to be highly suitable for a computational implementation, and the technical details of this implementation are given. To illustrate our new formalism we perform high-order CCM calculations for the one-dimensional spin-half and spin-one antiferromagnetic {\it XXZ} models and for the one-dimensional spin-half/spin-one ferrimagnetic {\it XXZ} model. The results for the ground-state properties of the isotropic points of these systems are seen to be in excellent quantitative agreement with exact results for the special case of the spin-half antiferromagnet and results of density matrix renormalisation group (DMRG) calculations for the other systems. Extrapolated CCM results for the sublattice magnetisation of the spin-half antiferromagnet closely follow the exact Bethe Ansatz solution, which contains an infinite-order phase transition at $\Delta=1$. By contrast, extrapolated CCM results for the sublattice magnetisation of the spin-one antiferromagnet using this same scheme are seen to go to zero at $\Delta \approx 1.2$, which is in excellent agreement with the value for the onset of the Haldane phase for this model. Results for sublattice magnetisations of the ferrimagnet for both the spin-half and spin-one spins are non-zero and finite across a wide range of $\Delta$, up to and including the Heisenberg point at $\Delta=1$.Comment: 5 Figures. J. Stat. Phys. 108, p. 401 (2002

Electron-Phonon Driven Spin Frustration in Multi-Band Hubbard Models: MX Chains and Oxide Superconductors

We discuss the consequences of both electron-phonon and electron-electron couplings in 1D and 2D multi-band (Peierls-Hubbard) models. After briefly discussing various analytic limits, we focus on (Hartree-Fock and exact) numerical studies in the intermediate regime for both couplings, where unusual spin-Peierls as well as long-period, frustrated ground states are found. Doping into such phases or near the phase boundaries can lead to further interesting phenomena such as separation of spin and charge, a dopant-induced phase transition of the global (parent) phase, or real-space (``bipolaronic'') pairing. We discuss possible experimentally observable consequences of this rich phase diagram for halogen-bridged, transition metal, linear chain complexes (MX chains) in 1D and the oxide superconductors in 2D.Comment: 6 pages, four postscript figures (appended), in regular Te

Discrete Nonlinear Schr{\"o}dinger Breathers in a Phonon Bath

We study the dynamics of the discrete nonlinear Schr{\"o}dinger lattice initialized such that a very long transitory period of time in which standard Boltzmann statistics is insufficient is reached. Our study of the nonlinear system locked in this {\em non-Gibbsian} state focuses on the dynamics of discrete breathers (also called intrinsic localized modes). It is found that part of the energy spontaneously condenses into several discrete breathers. Although these discrete breathers are extremely long lived, their total number is found to decrease as the evolution progresses. Even though the total number of discrete breathers decreases we report the surprising observation that the energy content in the discrete breather population increases. We interpret these observations in the perspective of discrete breather creation and annihilation and find that the death of a discrete breather cause effective energy transfer to a spatially nearby discrete breather. It is found that the concepts of a multi-frequency discrete breather and of internal modes is crucial for this process. Finally, we find that the existence of a discrete breather tends to soften the lattice in its immediate neighborhood, resulting in high amplitude thermal fluctuation close to an existing discrete breather. This in turn nucleates discrete breather creation close to a already existing discrete breather

Comment on "Can one predict DNA Transcription Start Sites by Studying Bubbles?"

Comment on T.S. van Erp, S. Cuesta-Lopez, J.-G. Hagmann, and M. Peyrard, Phys. Rev. Lett. 95, 218104 (2005) [arXiv: physics/0508094]

Intrinsic localized modes in the charge-transfer solid PtCl

We report a theoretical analysis of intrinsic localized modes in a quasi-one-dimensional charge-transfer-solid $[Pt(en)_2][Pt(en)_2 Cl_2](ClO_4)_4$(PtCl). We discuss strongly nonlinear features of resonant Raman overtone scattering measurements on PtCl, arising from quantum intrinsic localized (multiphonon) modes (ILMs) and ILM-plus-phonon states. We show, that Raman scattering data displays clear signs of a non-thermalization of lattice degrees-of-freedom, manifested in a nonequilibrium density of intrinsic localized modes.Comment: 4 pages, 4 figures, REVTE