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Journal of Magnetism and Magnetic Materials

Dynamical mean-field theory of Holstein model at half filling: Phonon frequency dependence of metal–insulator transition

Jae Hyun Yun, Hee Soo Kang, Gun Sang Jeon, Han-Yong Choi

Published Nov 20, 2006• 1 citation
Publisher
DOI
10.1016/j.jmmm.2006.10.880

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We study the Hubbard-Holstein model which includes both the electron-electron and electron-phonon interactions, characterized by UUU and ggg, respectively. The model is solved with UUU and ggg on an equal footing in the infinite dimensions by employing the dynamical mean-field theory in combination with Wilson's numerical renormalization group. A zero temperature phase diagram of symmetry unbroken states at half filling is mapped out which exhibits the interplay between the two kinds of interactions and combines the two separately studied interaction-driven metal-insulator transitions of the Hubbard and Holstein models within a single frame. The ground state is metallic when both UUU and ggg are small, but is insulating when UUU or ggg is large, referred to as, respectively, Mott-Hubbard insulator (MHI) and bipolaron insulator (BPI). As the phase boundary between the metallic and MHI (BPI) states is approached from the metallic region, the quasiparticle weight zzz goes to 0 continuously (discontinuously). Moreover, the two insulating states are distinct and cannot be adiabatically connected, and there is a first order phase transition between them.
We investigate the dynamical effects of pairing interaction on superconductivity in BCS-BEC crossover by studying the Holstein model at half filling where the electron-phonon coupling ggg controls the crossover. The dynamical mean-field theory was employed in combination with the numerical renormalization group technique to study the frequency dependence of phonon mediated interaction between electrons in a superconductive state. The frequency dependence induces distinct features such as the absence of the dispersion back bending of Bogoliubov quasiparticles, nonmonotonous coupling dependence of the pairing gap, and the critical temperature Tc{T}_{c}Tc​ being maximum at gc1{g}_{c1}gc1​, the lower critical coupling of the normal state insulator to metal transition. Some of these features have intriguing similarities with the recent observations in the ${\mathrm{FeSe}}_{1\ensuremath{-}x}{\mathrm{S}}_{x}$ and ${\mathrm{Fe}}_{1+y}{\mathrm{Se}}_{x}{\mathrm{Te}}_{1\ensuremath{-}x}$ iron chalcogenides in the BCS-BEC crossover.
We study the one-dimensional Holstein model with spin-12\frac{1}{2}21​ electrons at half filling. Ground-state properties are calculated for long chains with great accuracy using the density-matrix renormalization-group method and extrapolated to the thermodynamic limit. We show that for small electron-phonon coupling or large phonon frequency, the insulating Peierls ground state predicted by mean-field theory is destroyed by quantum lattice fluctuations and that the system remains in a metallic phase with a nondegenerate ground state and power-law electronic and phononic correlations. When the electron-phonon coupling becomes large or the phonon frequency small, the system undergoes a transition to an insulating Peierls phase with a twofold degenerate ground state, long-range charge-density-wave order, a dimerized lattice structure, and a gap in the electronic excitation spectrum.