The Hubbard-Holstein model describes fermions on a discrete lattice, with on-site repulsion between fermions and a coupling to phonons that are localized on sites. Generally, at half-filling, increasing the coupling
g to the phonons drives the system towards a Peierls charge density wave state, whereas increasing the electron-electron interaction
U drives the fermions into a Mott antiferromagnet. At low
g and
U, or when doped, the system is metallic. In one dimension, using quantum Monte Carlo simulations, we study the case where fermions have a long-range coupling to phonons, with characteristic range $\ensuremath{\xi}$, interpolating between the Holstein and Fr\"ohlich limits. Without electron-electron interaction, the fermions adopt a Peierls state when the coupling to the phonons is strong enough. This state is destabilized by a small coupling range $\ensuremath{\xi}$ and leads to a collapse of the fermions, and, consequently, phase separation. Increasing interaction
U will drive any of these three phases (metallic, Peierls, phase separation) into a Mott insulator phase. The phase separation region is once again present in the $U\ensuremath{\ne}0$ case, even for small values of the coupling range.
Summary: The interplay of charge, spin and lattice degrees of freedom is studied for quasi-one-dimensional electron and spin systems coupled to quantum phonons. Special emphasis is put on the influence of the lattice dynamics on the Peierls transition. Using exact diagonalization techniques the ground-state and spectral properties of the Holstein model of spinless fermions and of a frustrated Heisenberg model with magneto-elastic coupling are analyzed on finite chains. In the non-adiabatic regime a (T = 0) quantum phase transition from a gapless Luttinger-liquid/spin-fluid state to a gapped dimerized phase occurs at a nonzero critical value of the electron/spin-phonon interaction. To study the nature of the spin-Peierls transition at finite temperatures for the infinite system, an alternative Green’s function approach is applied to the magnetostrictive XY model. With increasing phonon frequency the structure factor shows a remarkable crossover from soft-mode to central-peak behaviour. The results are discussed in relation to recent experiments on CuGeO3. 1
We use Density Matrix Renormalization Group to study a one-dimensional chain with Peierls electron-phonon coupling describing the modulation of the electron hopping due to lattice distortion. We demonstrate the appearance of an exotic phase-separated state, which we call Peierls phase separation, in the limit of very dilute electron densities, for sufficiently large couplings and small phonon frequencies. This is unexpected, given that Peierls coupling mediates effective pair-hopping interactions that disfavor phase clustering. The Peierls phase separation consists of a homogenous, dimerized, electron-rich region surrounded by electron-poor regions, which we show to be energetically more favorable than a dilute liquid of bipolarons. This mechanism qualitatively differs from that of typical phase separation in conventional electron-phonon models that describe the modulation of the electron's potential energy due to lattice distortions. Surprisingly, the electron-rich region always stabilizes a dimerized pattern at fractional densities, hinting at a non-perturbative correlation-driven mechanism behind phase separation.
The adiabatic Holstein-Hubbard model describes electrons on a chain with step a interacting with themselves (with coupling U) and with a classical phonon field ${\ensuremath{\varphi}}_{x}$ (with coupling \ensuremath{\lambda}). There is Peierls instability if the electronic ground-state energy $F(\ensuremath{\varphi})$ as a functional of ${\ensuremath{\varphi}}_{x}$ has a minimum which corresponds to a periodic function with period $\ensuremath{\pi}{/p}_{F},$ where
pF is the Fermi momentum. We consider ${p}_{F}/\ensuremath{\pi}a$ irrational so that the charge-density wave is incommensurate with the chain. We prove in a rigorous way in the spinless case, when \ensuremath{\lambda}, U are small and $U/\ensuremath{\lambda}$ large, that (a) when the electronic interaction is attractive
U<0 there is no Peierls instability and (b) when the interaction is repulsive
U>0 there is Peierls instability in the sense that our convergent expansion for $F(\ensuremath{\varphi}),$ truncated at second order has a minimum which corresponds to an analytical and $\ensuremath{\pi}{/p}_{F}$ periodic ${\ensuremath{\varphi}}_{x}.$ Such a minimum is found solving an infinite set of coupled self-consistent equations, one for each of the infinite Fourier modes of ${\ensuremath{\varphi}}_{x}.$
The effect of quantum fluctuations of the phonon field on the ground-state character of one-dimensional electron-phonon systems is studied with a numerical simulation technique. Two different electron-phonon models are studied, both for spinless and spin-\textonehalf{} electrons, in the half-filled-band case. In both models, it is found that in the spinless case quantum fluctuations destroy the long-range dimerization order for small electron-phonon coupling constant $\ensuremath{\lambda}$. For the spin-\textonehalf{} case, the results are consistent with the Peierls transition occurring at $\ensuremath{\lambda}=0$.
Effects of spin-Peierls fluctuation are examined in models of one-dimensional conductors. One-dimensional strongly correlated systems coupled to dynamical lattice distortion or polarization are examined by quantum Monte Carlo studies. Excitations are given by spinless charge solitons and neutral spin solitons when the system is doped away from a Mott insulator. A pairing mechanism due to a dynamical spin-Peierls fluctuation is discussed. Numerical results on the spin gap formation and the enhancement of pairing correlations in a dimerized t-J model and doped spin-1 Heisenberg model in one dimension are summarized.