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arXiv:cond-mat/0002334

A New Two-Pole Approximation in the Hubbard Model. Metal-Insulator Transition

L. Didukh

Published Feb 22, 2000• 0 citations
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Abstract

A new two-pole approximation, which allows to describe the transition from an insulating state to a metallic one at increase of bandwidth, and also the observable in some compounds transition from a metalic state to an insulating one with increasing temperature, is presented. The case of a paramagnetic narrow-band material at half-filling is considered. Single-particle Green function and energy spectrum of electron system are calculated. The expressions for energy gap width and the concentration of polar states (holes or doublons) are obtained. The conditions for metallic and insulating states are found.

DOI
10.48550/arxiv.cond-mat/0002334

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A new two-pole approximation, which allows to describe the transition from an insulating state to a metallic one at increase of bandwidth, and also the observable in some compounds transition from a metalic state to an insulating one with increasing temperature, is presented. The case of a paramagnetic narrow-band material at half-filling is considered. Single-particle Green function and energy spectrum of electron system are calculated. The expressions for energy gap width and the concentration of polar states (holes or doublons) are obtained. The conditions for metallic and insulating states are found.
Antiferromagnetic and metal to insulator transitions in the ground state of two-dimensional half-filled and nearly half-filled Hubbard models with the nearest neighbor and the second nearest neighbor transfers (- t and t ′ , respectively) are studied by using the Green's function approach with the self-energy up to the second order in the coupling constant U . For a choice of the parameter value t ′ / t =0.2 the half-filled model undergoes the first order phase transition between paramagnetic metallic (PM) phase and antiferromagnetic insulator (AFI) phase at U / t =4.0 while the first order transition between PM and antiferromagnetic metallic (AFM) phases takes place for nearly half-filled band. The one-electron spectral density is calculated for the PM, AFM, and AFI phases near the phase boundaries. In the PM phase the quasi-particle dispersion indicates the band narrowing from the Hartree-Fock results and the flat band behavior as was indicated by previous stadies and was observed in high- T c cuprates. The quasi-particle dispersion in the AFM phase is seen to be close to the Hartree-Fock results.
We study the transition from paramagnetic metal to paramagnetic insulator by finite temperature Quantum Monte-Carlo simulations for the 2D Hubbard model at half-filling. Working at the moderately high temperature T=0.33*t where the spin correlation length has dropped to 1.5 lattice spacings, and scanning the interaction strength U, we observe an unambiguous metal-insulator transition with onset at U_c=4t. In the metallic phase there are no indications of any `correlation narrowing' of the band width, nor for any decrease of spectral weight at the Fermi energy. The Mott-Hubbard gap opens gradually with increasing U and is accompanied by the formation of side bands near the Fermi energy. In the first stages of gap formation the gap opens at (pi,0), reminiscent of the `pseudogap' phenomenology in cuprate superconductors.