arXiv subjects
Publications and source records attributed to G. Wellein.
In an attempt to clarify the nature of the crossover from a Peierls band insulator to a Mott Hubbard insulator, we analyze ground-state and spectral properties of the one-dimensional half-filled Holstein Hubbard model using exact diagonalization techniques.
We propose a new optimized phonon approach for the numerical diagonalization of interacting electron-phonon systems combining density-matrix and Lanczos algorithms. We demonstrate the reliablity of this approach by calculating the phase diagram for bi-polaron formation in the one-dimensional Holstein-Hubbard model, and the Luttinger parameters for the metallic phase of the half-filled one-dimensional Holstein model of spinless fermions.
We explore the quasiparticle properties of lattice polarons on the basis of a quite general electron-phonon Hamiltonian with a long-range displacement-type of interaction. To treat the dynamical quantum phonons without significant loss of accuracy we adapt an exact Lanczos diagonalization method and compute various static and dynamical quantities, such as the electron-lattice correlation function, the polaron band dispersion, the effective polaron mass, the kinetic energy, the single-particle spectral function, and the optical conductivity, on finite one-dimensional lattices for a wide range of model parameters. We compare the results with those obtained for the standard Holstein model with short-range electron-phonon interaction only.
We analyze numerically the ground-state and spectral properties of the three-quarter filled Peierls-Hubbard Hamiltonian. Various charge- and spin-ordered states are identified. In the strong-coupling regime, we find clear signatures of local lattice distortions accompanied by intrinsic multi-phonon localization. The results are discussed in relation to recent experiments on MX chain [-PtCl-] complexes. In particular we are able to reproduce the observed red shift of the overtone resonance Raman spectrum.
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.
The uniaxial pressure dependences of the exchange coupling and the structural distortion in the dimerized phase of CuGeO$_3$ are analyzed. A minimum magnetic dimerization of 3 % is obtained, incompatible with an adiabatic approach to the spin-Peierls transition. Exploring the properties of an Heisenberg spin chain with dynamical spin-phonon coupling, the dimerization dependence of the spin excitation gap is found to be in qualitative agreement with experiment.
To discuss the interplay of electronic and lattice degrees of freedom in systems with strong Coulomb correlations we have performed an extensive numerical study of the two-dimensional Holstein t-J model. The model describes the interaction of holes, doped in a quantum antiferromagnet, with a dispersionsless optical phonon mode. We apply finite-lattice Lanczos diagonalization, combined with a well-controlled phonon Hilbert space truncation, to the Hamiltonian. The focus is on the dynamical properties. In particular we have evaluated the single-particle spectral function and the optical conductivity for characteristic hole-phonon couplings, spin exchange interactions and phonon frequencies. The results are used to analyze the formation of hole polarons in great detail. Links with experiments on layered perovskites are made. Supplementary we compare the Chebyshev recursion and maximum entropy algorithms, used for calculating spectral functions, with standard Lanczos methods.
We study the magnetic properties of a frustrated Heisenberg spin chain with a dynamic spin-phonon interaction. By Lanczos diagonalization, preserving the full lattice dynamics, we explore the non-adiabatic regime with phonon frequencies comparable to the exchange coupling energy which is e.g. the relevant limit for the spin-Peierls compound $CuGeO_3$. When compared to the static limit of an alternating spin chain the magnetic properties are strongly renormalized due to the coupled dynamics of spin and lattice degrees of freedom. The magnitude of the spin triplet excitation gap changes from a strong to a weak dimerization dependence with increasing phonon frequencies implying the necessity to include dynamic effects in an attempt for a quantitative description of the spin-Peierls state.
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very efficient variational Lanczos method, we are able to analyze the ground-state properties of the system in the weak-- and strong-coupling, adiabatic and non-adiabatic regimes on lattices large enough to eliminate finite-size effects. In particular, we obtain the complete phase diagram and comment on the existence of a critical length for self-trapping in spatially restricted one-dimensional systems. In order to characterize large and small polaron states we calculate self-consistently the lattice distortions and the particle-phonon correlation functions. In the strong-coupling case, two distinct types of small polaron states are shown to be possible according to the relative importance of static displacement field and dynamic polaron effects. Special emphasis is on the intermediate coupling regime, which we also study by means of direct diagonalization preserving the full dynamics and quantum nature of phonons. The crossover from large to small polarons shows up in a strong decrease of the kinetic energy accompanied by a substantial change in the optical absorption spectra. We show that our numerical results in all important limiting cases reveal an excellent agreement with both analytical perturbation theory predictions and very recent density matrix renormalization group data.
We examine the effects of hole-phonon interaction on the formation of hole pairs in the 2D Holstein t--J model. Using finite-lattice diagonalization techniques, we present exact results for the two-hole binding energy and the s-- and d-wave pairing susceptibilities.
The two-dimensional Holstein model is studied by means of direct Lanczos diagonalization preserving the full dynamics and quantum nature of phonons. We present numerical exact results for the single-particle spectral function, the polaronic quasiparticle weight, and the optical conductivity. The polaron band dispersion is derived both from exact diagonalization of small lattices and analytic calculation of the polaron self-energy.
We present numerical exact results for the polaronic band structure of the Holstein molecular crystal model in one and two dimensions. The use of direct Lanczos diagonalization technique, preserving the full dynamics and quantum nature of phonons, allows us to analyze in detail the renormalization of both quasiparticle bandwidth and dispersion by the electron-phonon interaction. For the two-dimensional case some of our exact data are compared with the results obtained in the framework of a recently developed finite cluster strong-coupling perturbation theory.
We investigate the interplay of electron-phonon (EP) coupling and strong electronic correlations in the frame of the two-dimensional (2D) Holstein t-J model (HtJM), focusing on polaronic ordering phenomena for the quarter-filled band case. The use of direct Lanczos diagonalization on finite lattices allows us to include the effects of quantum phonon fluctuations in the calculation of spin/charge structure factors and hole-phonon correlation functions. In the adiabatic strong coupling regime we found evidence for ``self-localization'' of polaronic carriers in a $(π,π)$ charge-modulated structure, a type of superlattice solidification reminiscent of those observed in the nickel perovskites $La_{2-x}Sr_{x}NiO_{4+y}$.
Employing the Lanczos algorithm in combination with a kernel polynomial moment expansion (KPM) and the maximum entropy method (MEM), we show a way of calculating charge and spin excitations in the Holstein t-J model, including the full quantum nature of phonons. To analyze polaron band formation we evaluate the hole spectral function for a wide range of electron-phonon coupling strengths. For the first time, we present results for the optical conductivity of the 2D Holstein t-J model.
Ground-state and dynamical properties of the 2D Holstein t-J model are examined by means of direct Lanczos diagonalization, using a truncation method of the phononic Hilbert space. The single-hole spectral function shows the formation of a narrow hole-polaron band as the electron-phonon coupling increases, where the polaronic band collapse is favoured by strong Coulomb correlations. In the two-hole sector, the hole-hole correlations unambiguously indicate the existence of inter-site bipolaronic states. At quarter-filling, a polaronic superlattice is formed in the adiabatic strong-coupling regime.
The Holstein Hubbard and Holstein t--J models are studied for a wide range of phonon frequencies, electron--electron and electron--phonon interaction strengths on finite lattices with up to ten sites by means of direct Lanczos diagonalization. Previously the necessary truncation of the phononic Hilbert space caused serious limitations to either very small systems (four or even two sites) or to weak electron--phonon coupling, in particular in the adiabatic regime. Using parallel computers we were able to investigate the transition from `large' to `small' polarons in detail. By resolving the low--lying eigenstates of the Hamiltonian and by calculating the spectral function we can identify a polaron band in the strong--coupling case, whose dispersion deviates from the free--particle dispersion at low and intermediate phonon frequencies. For two electrons (holes) we establish the existence of bipolaronic states and discuss the formation of a bipolaron band. For the 2D Holstein t--J model we demonstrate that the formation of hole--polarons is favoured by strong Coulomb correlations. Analyzing the hole--hole correlation functions we find that hole binding is enhanced as a dynamical effect of the electron--phonon interaction.