Orbital-selective Mott-Hubbard transition in the two-band Hubbard model

Recent advances in the field of quantum Monte Carlo simulations for impurity problems allow --within dynamical mean field theory-- for a more thorough investigation of the two-band Hubbard model with narrow/wide band and SU(2)-symmetric Hund's exchange. The nature of this transition has been controversial, and we establish that an orbital-selective Mott-Hubbard transition exists. Thereby, the wide band still shows metallic behavior after the narrow band became insulating -not a pseudogap as for an Ising Hund's exchange. The coexistence of two solutions with metallic wide band and insulating or metallic narrow band indicates, in general, first-order transitions.Comment: 4 pages, 3 figures; 2nd version as published in Phys. Rev. B (R); minor corrections, putting more emphasis on differences in spectra when comparing SU(2) and Ising Hund's exchang

Exact diagonalization study of optical conductivity in two-dimensional Hubbard model

The optical conductivity \sigma(\omega) in the two-dimensional Hubbard model is examined by applying the exact diagonalization technique to small square clusters with periodic boundary conditions up to \sqrt{20} X \sqrt{20} sites. Spectral-weight distributions at half filling and their doping dependence in the 20-site cluster are found to be similar to those in a \sqrt{18} X \sqrt{18} cluster, but different from 4 X 4 results. The results for the 20-site cluster enable us to perform a systematic study of the doping dependence of the spectral-weight transfer from the region of the Mott-gap excitation to lower-energy regions. We discuss the dependence of the Drude weight and the effective carrier number on the electron density at a large on-site Coulomb interaction.Comment: 5 pages, 5 figure

Spectral function of the one-dimensional Hubbard model away from half filling

We calculate the photoemission spectral function of the one-dimensional Hubbard model away from half filling using the dynamical density matrix renormalization group method. An approach for calculating momentum-dependent quantities in finite open chains is presented. Comparison with exact Bethe Ansatz results demonstrates the unprecedented accuracy of our method. Our results show that the photoemission spectrum of the quasi-one-dimensional conductor TTF-TCNQ provides evidence for spin-charge separation on the scale of the conduction band width.Comment: REVTEX, 4 pages including 4 EPS figures (changed); correct chemical potential used to define excitation energies in figures and tex

Effective mass in quasi two-dimensional systems

The effective mass of the quasiparticle excitations in quasi two-dimensional systems is calculated analytically. It is shown that the effective mass increases sharply when the density approaches the critical one of metal-insulator transition. This suggests a Mott type of transition rather than an Anderson like transition.Comment: 3 pages 3 figure

Brueckner-Goldstone perturbation theory for the half-filled Hubbard model in infinite dimensions

We use Brueckner-Goldstone perturbation theory to calculate the ground-state energy of the half-filled Hubbard model in infinite dimensions up to fourth order in the Hubbard interaction. We obtain the momentum distribution as a functional derivative of the ground-state energy with respect to the bare dispersion relation. The resulting expressions agree with those from Rayleigh-Schroedinger perturbation theory. Our results for the momentum distribution and the quasi-particle weight agree very well with those obtained earlier from Feynman-Dyson perturbation theory for the single-particle self-energy. We give the correct fourth-order coefficient in the ground-state energy which was not calculated accurately enough from Feynman-Dyson theory due to the insufficient accuracy of the data for the self-energy, and find a good agreement with recent estimates from Quantum Monte-Carlo calculations.Comment: 15 pages, 8 fugures, submitted to JSTA

Dynamical Mean-Field Theory - from Quantum Impurity Physics to Lattice Problems

Since the first investigation of the Hubbard model in the limit of infinite dimensions by Metzner and Vollhardt, dynamical mean-field theory (DMFT) has become a very powerful tool for the investigation of lattice models of correlated electrons. In DMFT the lattice model is mapped on an effective quantum impurity model in a bath which has to be determined self-consistently. This approach lead to a significant progress in our understanding of typical correlation problems such as the Mott transition; furthermore, the combination of DMFT with ab-initio methods now allows for a realistic treatment of correlated materials. The focus of these lecture notes is on the relation between quantum impurity physics and the physics of lattice models within DMFT. Issues such as the observability of impurity quantum phase transitions in the corresponding lattice models are discussed in detail.Comment: 18 pages, 5 figures, invited paper for the Proceedings of the "3rd International Summer School on Strongly Correlated Systems, Debrecen, 2004

Quantum phases in mixtures of fermionic atoms

A mixture of spin-polarized light and heavy fermionic atoms on a finite size 2D optical lattice is considered at various temperatures and values of the coupling between the two atomic species. In the case, where the heavy atoms are immobile in comparison to the light atoms, this system can be seen as a correlated binary alloy related to the Falicov-Kimball model. The heavy atoms represent a scattering environment for the light atoms. The distributions of the binary alloy are discussed in terms of strong- and weak-coupling expansions. We further present numerical results for the intermediate interaction regime and for the density of states of the light particles. The numerical approach is based on a combination of a Monte-Carlo simulation and an exact diagonalization method. We find that the scattering by the correlated heavy atoms can open a gap in the spectrum of the light atoms, either for strong interaction or small temperatures.Comment: 15 pages, 8 figure

Comparing pertinent effects of antiferromagnetic fluctuations in the two and three dimensional Hubbard model

We use the dynamical vertex approximation (D$\Gamma$A) with a Moriyaesque $\lambda$ correction for studying the impact of antiferromagnetic fluctuations on the spectral function of the Hubbard model in two and three dimensions. Our results show the suppression of the quasiparticle weight in three dimensions and dramatically stronger impact of spin fluctuations in two dimensions where the pseudogap is formed at low enough temperatures. Even in the presence of the Hubbard subbands, the origin of the pseudogap at weak-to-intermediate coupling is in the splitting of the quasiparticle peak. At stronger coupling (closer to the insulating phase) the splitting of Hubbard subbands is expected instead. The $\mathbf{k}$-dependence of the self energy appears to be also much more pronounced in two dimensions as can be observed in the $\mathbf{k}$-resolved D$\Gamma$A spectra, experimentally accessible by angular resolved photoemission spectroscopy in layered correlated systems.Comment: 10 pages, 12 figure

Gutzwiller theory of band magnetism in LaOFeAs

We use the Gutzwiller variational theory to calculate the ground-state phase diagram and quasi-particle bands of LaOFeAs. The Fe3d--As4p Wannier-orbital basis obtained from density-functional theory defines the band part of our eight-band Hubbard model. The full atomic interaction between the electrons in the iron orbitals is parameterized by the Hubbard interaction U and an average Hund's-rule interaction J. We reproduce the experimentally observed small ordered magnetic moment over a large region of (U,J) parameter space. The magnetically ordered phase is a stripe spin-density wave of quasi-particles.Comment: 4 pages, 5 figure