Green-Function-Based Monte Carlo Method for Classical Fields Coupled to Fermions

Microscopic models of classical degrees of freedom coupled to non-interacting fermions occur in many different contexts. Prominent examples from solid state physics are descriptions of colossal magnetoresistance manganites and diluted magnetic semiconductors, or auxiliary field methods for correlated electron systems. Monte Carlo simulations are vital for an understanding of such systems, but notorious for requiring the solution of the fermion problem with each change in the classical field configuration. We present an efficient, truncation-free O(N) method on the basis of Chebyshev expanded local Green functions, which allows us to simulate systems of unprecedented size N.Comment: 4 pages, 3 figure

Bose-Einstein condensation of magnons in TlCuCl3_3

A quantitative study of the field-induced magnetic ordering in TlCuCl$_3$ in terms of a Bose-Einstein condensation (BEC) of magnons is presented. It is shown that the hitherto proposed simple BEC scenario is in quantitative and qualitative disagreement with experiment. It is further shown that even very small Dzyaloshinsky-Moriya interactions or a staggered $g$ tensor component of a certain type can change the BEC picture qualitatively. Such terms lead to a nonzero condensate density for all temperatures and a gapped quasiparticle spectrum. Including this type of interaction allows us to obtain good agreement with experimental data.Comment: 2 pages, 2 figures, submitted to SCES'0

Bipolarons from long range interactions: Singlet and triplet pairs in the screened Hubbard-Froehlich model on the chain

We present details of a continuous-time quantum Monte-Carlo algorithm for the screened Hubbard-Froehlich bipolaron. We simulate the bipolaron in one dimension with arbitrary interaction range in the presence of Coulomb repulsion, computing the effective mass, binding energy, total number of phonons associated with the bipolaron, mass isotope exponent and bipolaron radius in a comprehensive survey of the parameter space. We discuss the role of the range of the electron-phonon interaction, demonstrating the evolution from Holstein to Froehlich bipolarons and we compare the properties of bipolarons with singlet and triplet pairing. Finally, we present simulations of the bipolaron dispersion. The band width of the Froehlich bipolaron is found to be broad, and the decrease in bandwidth as the two polarons bind into a bipolaron is found to be far less rapid than in the case of the Holstein interaction. The properties of bipolarons formed from long range electron-phonon interactions, such as light strongly bound bipolarons and intersite pairing when Coulomb repulsion is large, are found to be robust against screening, with qualitative differences between Holstein and screened Froehlich bipolarons found even for interactions screened within a single lattice site.Comment: 20 pages, 17 figure

On the absorption of microwaves by the one-dimensional spin-1/2 Heisenberg-Ising magnet

We analyze the absorption of microwaves by the Heisenberg-Ising chain combining exact calculations, based on the integrability of the model, with numerical calculations. Within linear response theory the absorbed intensity is determined by the imaginary part of the dynamical susceptibility. The moments of the normalized intensity can be used to define the shift of the resonance frequency induced by the interactions and the line width independently of the shape of the spectral line. These moments can be calculated exactly as functions of temperature and strength of an external magnetic field, as long as the field is directed along the symmetry axis of the chain. This allows us to discuss the line width and the resonance shift for a given magnetic field in the full range of possible anisotropy parameters. For the interpretation of these data we need a qualitative knowledge of the line shape which we obtain from fully numerical calculations for finite chains. Exact analytical results on the line shape are out of reach of current theories. From our numerical work we could extract, however, an empirical parameter-free model of the line shape at high temperatures which is extremely accurate over a wide range of anisotropy parameters and is exact at the free fermion point and at the isotropic point. Another prediction of the line shape can be made in the zero-temperature and zero magnetic field limit, where the sufficiently anisotropic model shows strong absorption. For anisotropy parameters in the massive phase we derive the exact two-spinon contribution to the spectral line. From the intensity sum rule it can be estimated that this contribution accounts for more than 80% of the spectral weight if the anisotropy parameter is moderately above its value at the isotropic point.Comment: 23 pages, revtex4-1, 11 figure

Density-Matrix Algorithm for Phonon Hilbert Space Reduction in the Numerical Diagonalization of Quantum Many-Body Systems

Combining density-matrix and Lanczos algorithms we propose a new optimized phonon approach for finite-cluster diagonalizations of interacting electron-phonon systems. To illustrate the efficiency and reliability of our method, we investigate the problem of bipolaron band formation in the extended Holstein Hubbard model.Comment: 14 pages, 6 figures, Workshop on High Performance Computing in Science and Engineering, Stuttgart 200

Microscopic modelling of doped manganites

Colossal magneto-resistance manganites are characterised by a complex interplay of charge, spin, orbital and lattice degrees of freedom. Formulating microscopic models for these compounds aims at meeting to conflicting objectives: sufficient simplification without excessive restrictions on the phase space. We give a detailed introduction to the electronic structure of manganites and derive a microscopic model for their low energy physics. Focussing on short range electron-lattice and spin-orbital correlations we supplement the modelling with numerical simulations.Comment: 20 pages, 10 figs, accepted for publ. in New J. Phys., Focus issue on Orbital Physic

Quantum lattice fluctuations in a frustrated Heisenberg spin-Peierls chain

As a simple model for spin-Peierls systems we study a frustrated Heisenberg chain coupled to optical phonons. In view of the anorganic spin-Peierls compound CuGeO3 we consider two different mechanisms of spin-phonon coupling. Combining variational concepts in the adiabatic regime and perturbation theory in the anti-adiabatic regime we derive effective spin Hamiltonians which cover the dynamical effect of phonons in an approximate way. Ground-state phase diagrams of these models are determined, and the effect of frustration is discussed. Comparing the properties of the ground state and of low-lying excitations with exact diagonalization data for the full quantum spin phonon models, good agreement is found especially in the anti-adiabatic regime.Comment: 9 pages, 7 figures included, submitted to Phys. Rev.

Considerations on the quantum double-exchange Hamiltonian

Schwinger bosons allow for an advantageous representation of quantum double-exchange. We review this subject, comment on previous results, and address the transition to the semiclassical limit. We derive an effective fermionic Hamiltonian for the spin-dependent hopping of holes interacting with a background of local spins, which is used in a related publication within a two-phase description of colossal magnetoresistant manganites.Comment: 7 pages, 3 figure