Using the variational cluster approach (VCA), we study the transition from the antiferromagnetic to the superconducting phase of the two-dimensional Hubbard model at zero temperature. Our calculations are based on a new method to evaluate the VCA grand potential which employs a modified Lanczos algorithm and avoids integrations over the real or imaginary frequency axis. Thereby, very accurate results are possible for cluster sizes not accessible to full diagonalization. This is important for an improved treatment of short-range correlations, including correlations between Cooper pairs in particular. We apply this improved method in order to investigate the cluster-size dependence of the phase-separation tendency that has been proposed recently on the basis of calculations for smaller clusters. While the energy barrier associated with phase separation rapidly decreases with increasing cluster size for both hole and electron doping, the extension of the phase-separation region behaves differently in the two cases. More specifically, our results suggest that phase separation remains persistent in the hole-doped and disappears in the electron-doped case. We also study the evolution of the single-particle spectrum as a function of doping and point out the relevance of our results for experimental findings in electron and hole-doped materials.
We have studied the impact of non-local electronic correlations at all length scales on the MottHubbard metal-insulator transition in the unfrustrated two-dimensional Hubbard model. Combining dynamical vertex approximation, lattice quantum Monte-Carlo and variational cluster approximation, we demonstrate that scattering at long-range fluctuations, i.e., Slater-like paramagnons, opens a spectral gap at weak-to-intermediate coupling -irrespectively of the preformation of localized or short-ranged magnetic moments. This is the reason, why the two-dimensional Hubbard model has a paramagnetic phase which is insulating at low enough temperatures for any (finite) interaction and no Mott-Hubbard transition is observed. Introduction.The Mott-Hubbard metal-insulator transition (MIT) [1] is one of the most fundamental hallmarks of the physics of electronic correlations. Nonetheless, astonishingly little is known exactly, even for its simplest modeling, i.e., the single-band Hubbard Hamiltonian [2]: Exact solutions for this model are available only in the extreme, limiting cases of one and infinite dimensions.In one dimension (1D), the Bethe ansatz shows that there is actually no Mott-Hubbard transition [3][4][5]; or, in other words, it occurs for a vanishingly small Hubbard interaction U : At any U > 0 the 1D-Hubbard model is insulating at half filling. One dimension is, however, rather peculiar: While there is no antiferromagnetic ordering even at temperature T = 0, antiferromagnetic spin fluctuations are strong and long-ranged, decaying slowly, i.e., algebraically. Also the (doped) metallic phase is not a standard Fermi liquid but a Luttinger liquid.For the opposite extreme, infinite dimensions, the dynamical mean field theory (DMFT) [6] becomes exact [7], which allows for a clear-cut and -to a certain extentalmost "idealized" description of a pure Mott-Hubbard MIT. In fact, since in D = ∞ only local correlations survive [7], the Mott-Hubbard insulator of DMFT consists of a collection of localized (but not long-range ordered) magnetic moments. This way, if antiferromagnetic order is neglected or sufficiently suppressed, DMFT describes a first-order MIT [6,8], ending with a critical endpoint.As an approximation, DMFT is applicable to the more realistic cases of the three-and two-dimensional Hubbard models. However, the DMFT description of the MIT is the very same here, since only the non-interacting density of states (DOS) and in particular its second moment enter. This is a natural shortcoming of the mean-field nature of DMFT: antiferromagnetic fluctuations have no effect at all on the DMFT spectral function or self-energy above the antiferromagnetic ordering temperature T N .In 3D, antiferromagnetic fluctuations reduce T N siz-
Based on the self-energy-functional approach proposed recently [M. Potthoff, Eur. Phys. J. B 32, 429 (2003)], we present an extension of the cluster-perturbation theory to systems with spontaneously broken symmetry. Our method applies to models with local interactions and accounts for both short-range correlations and long-range order. Short-range correlations are accurately taken into account via exact diagonalization of finite clusters. Long-range order is described by variational optimization of a ficticious symmetry-breaking field. In comparison with related cluster methods, our approach is more flexible and, for a given cluster size, less demanding numerically, especially at zero temperature. An application of the method to the antiferromagnetic phase of the Hubbard model at half-filling shows good agreement with results from quantum Monte-Carlo calculations. We demonstrate that the variational extension of the cluster-perturbation theory is crucial to reproduce salient features of the single-particle spectrum.
A two-orbital model for Fe-pnictide superconductors is investigated using computational techniques on two-dimensional square clusters. The hopping amplitudes are derived from orbital overlap integrals, or by band structure fits, and the spin frustrating effect of the plaquette-diagonal Fe-Fe hopping is remarked. A spin striped state is stable in a broad range of couplings in the undoped regime, in agreement with neutron scattering. Adding two electrons to the undoped ground state of a small cluster, the dominant pairing operators are found. Depending on the parameters, two pairing operators were identified: they involve inter-xz-yz orbital combinations forming spin singlets or triplets, transforming according to the B2g and A2g representations of the D4h group, respectively.
We introduce a versatile method to compute electronic steady-state properties of strongly correlated extended quantum systems out of equilibrium. The approach is based on dynamical mean-field theory (DMFT), in which the original system is mapped onto an auxiliary nonequilibrium impurity problem imbedded in a Markovian environment. The steady-state Green's function of the auxiliary system is solved by full diagonalization of the corresponding Lindblad equation. The approach can be regarded as the nontrivial extension of the exact-diagonalization-based DMFT to the nonequilibrium case. As a first application, we consider an interacting Hubbard layer attached to two metallic leads and present results for the steady-state current and the nonequilibrium density of states.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.