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Acta Physica Sinica

Numerical algorithm for slave-boson mean field approach to the multi-band Hubbard model

Quan Ya-Min, Dayong Liu, Zou Liang-Jian

Published Jan 1, 2012• 2 citations
Publisher

Abstract

A numerical algorithm is proposed for multi-orbital slave-boson mean field approach through the integrating pattern search method, the generalized Lagrange multiplier method, and the Rosenbrock method. Since the crystal field splitting, inter-orbital hopping and realistic band structures can be considered, the proposed slave-boson mean field approach can be utilized to study realistic material. To validate our algorithm, the Mott transitions in twoorbital Hubbard models are studied with the elliptical density of states. The results are consistent with the reported ones available. Then we use this method to study the correlation effect on the three-orbital Hubbard model for NaxCoO2. It is shown that the six small Fermi surfaces constructed by the eg' orbital vanish in the intermediate Coulomb correlations. The physical reason is that the hole occupations of eg' orbital decrease with U increasing. All the calculated results verify the accuracy and the efficiency of our numerical algorithm.

DOI
10.7498/aps.61.017106

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A numerical algorithm is proposed for multi-orbital slave-boson mean field approach through the integrating pattern search method, the generalized Lagrange multiplier method, and the Rosenbrock method. Since the crystal field splitting, inter-orbital hopping and realistic band structures can be considered, the proposed slave-boson mean field approach can be utilized to study realistic material. To validate our algorithm, the Mott transitions in twoorbital Hubbard models are studied with the elliptical density of states. The results are consistent with the reported ones available. Then we use this method to study the correlation effect on the three-orbital Hubbard model for NaxCoO2. It is shown that the six small Fermi surfaces constructed by the eg' orbital vanish in the intermediate Coulomb correlations. The physical reason is that the hole occupations of eg' orbital decrease with U increasing. All the calculated results verify the accuracy and the efficiency of our numerical algorithm.
A slave-boson functional-integral method has been developed for the Hubbard model with arbitrary, orbital degeneracy DDD. Its saddle-point mean-field theory is equivalent to the Gutzwiller approximation, as in the case of single-band Hubbard model. Our theory is applied to the doubly degenerate (D=2D = 2D=2) model, and numerical calculations have been performed for this model in the paramagnetic states. The effect of the exchange interaction on the metal-insulator (MI) transition is discussed. The critical interaction for the MI transition is analytically calculated as functions of orbital degeneracy and electron occupancy.
We have studied the doping-driven orbital-selective Mott transition in multi-band Hubbard models with equal band width in the presence of crystal field splitting. Crystal field splitting lifts one of the bands while leaving the others degenerate. We use single-site dynamical mean-field theory combined with continuous time quantum Monte Carlo impurity solver to calculate a phase diagram as a function of total electron filling N and crystal field splitting ?. We find a large region of orbital-selective Mott phase in the phase diagram when the doping is large enough. Further analysis indicates that the large region of orbital-selective Mott phase is driven and stabilized by doping. Such models may account for the orbital-selective Mott transition in some doped realistic strongly correlated materials.
Ground state properties of multi-orbital Hubbard models are investigated by the auxiliary field quantum Monte Carlo method. A Monte Carlo technique generalized to the multi-orbital systems is introduced and examined in detail. The algorithm contains non-trivial cases where the negative sign problem does not exist. We investigate one-dimensional systems with doubly degenerate orbitals by this new technique. Properties of the Mott insulating state are quantitatively clarified as the strongly correlated insulator, where the charge gap amplitude is much larger than the spin gap. The insulator-metal transitions driven by the chemical potential shows a universality class with the correlation length exponent ν=1/2ν=1/2ν=1/2, which is consistent with the scaling arguments. Increasing level split between two orbitals drives crossover from the Mott insulator with high spin state to the band insulator with low spin state, where the spin gap amplitude increases and becomes closer to the charge gap. Experimental relevance of our results especially to Haldane materials is discussed.
We have studied the doping-driven orbital-selective Mott transition in multi-band Hubbard models with equal band width in the presence of crystal field splitting. Crystal field splitting lifts one of the bands while leaving the others degenerate. We use single-site dynamical mean-field theory combined with continuous time quantum Monte Carlo impurity solver to calculate a phase diagram as a function of total electron filling N and crystal field splitting Δ . We find a large region of orbital-selective Mott phase in the phase diagram when the doping is large enough. Further analysis indicates that the large region of orbital-selective Mott phase is driven and stabilized by doping. Such models may account for the orbital-selective Mott transition in some doped realistic strongly correlated materials.
The effect of interorbital hopping on orbital selective Mottness in a two-band correlation system is investigated by using the dynamical mean-field theory with the Lanczos method as impurity solver. The phase diagrams of the two-orbital Hubbard model with non-local interorbital hopping (t12) , where the orbital selective Mott phases (OSMP) region is expanded by the increasing of the interorbital hopping. We compare the results obtained by self-consistent relations of Bethe lattice and squate lattice based on DMFT procedure, and the general OSMP physics of Bethe lattice is consistent with that of the square lattice while the critical points of two kinds of lattices are different. We extend the method to the study of half-filled Ba2CuO4–δ materials. By comparing with the band structure obtained from the density functional theory (DFT), it is found that the isotropic inter-orbital hopping has a great influence on the bandstructure. The DFT bandstructure in DMFT is considered, and the phase diagram of the material is obtained. The half-filled Ba2CuO4–δ should be orbital-selective Mott compound according to our results.
Slave boson mean-field studies of the ground state of the Hubbard model with correlated hopping were performed. The approach qualitatively recovers the exact results for the case when the hopping integral ttt equals the correlated hopping integral X.X.X. The phase diagram for the strongly correlated state with only singly occupied sites, the weakly correlated state, where single and double occupation is allowed, and for the superconducting state, was determined for any value of XXX and any electron concentration n.n.n. At the half-filled band (n=1)(n=1)(n=1) a direct transition from the superconductor to the Mott insulator was found. In the region of strong correlations the superconducting solution is stable for nnn close to 1, in contrast to the case of weak correlations, in which superconductivity occurs at $n\ensuremath{\approx}0$ and $n\ensuremath{\approx}2.$ We have also found that strong correlations change the characteristics of the superconducting phase, e.g., the gap in the excitation spectrum exhibits a nonexponential dependence on the on-site Coulomb integral UUU close to the phase-transition point.