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Register a new userNon-local effects in the fermion Dynamical mean field framework. Application to the 2D Falicov-Kimball model
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Added by
Mathias van den Bossche
Publication date
1998
fields
Physics
and research's language is
English
Authors
Mukul S. Laad
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We propose a new, controlled approximation scheme that explicitly includes the effects of non-local correlations on the $D=infty$ solution. In contrast to usual $D=infty$, the selfenergy is selfconsistently coupled to two-particle correlation functions. The formalism is general, and is applied to the two-dimensional Falicov-Kimball model. Our approach possesses all the strengths of the large-D solution, and allows one to undertake a systematic study of the effects of inclusion of k-dependent effects on the $D=infty$ picture. Results for the density of states $rho(omega)$, and the single particle spectral density for the 2D Falicov-Kimball model always yield positive definite $rho(omega)$, and the spectral function shows striking new features inaccessible in $D=infty$. Our results are in good agreement with the exact results known on the 2D Falikov-Kimball model.
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Nonequilibrium dynamical mean-field theory (DMFT) is developed for the case of the charge-density-wave ordered phase. We consider the spinless Falicov-Kimball model which can be solved exactly. This strongly correlated system is then placed in an uniform external dc electric field. We present a complete derivation for nonequilibrium dynamical mean-field theory Greens functions defined on the Keldysh-Schwinger time contour. We also discuss numerical issues involved in solving the coupled equations.
We study the electron-hole pair (or excitonic) condensation in the extended Falicov-Kimball model at finite temperatures based on the cluster mean-field-theory approach, where we make the grand canonical exact-diagonalization analysis of small clusters using the sine-square deformation function. We thus calculate the ground-state and finite-temperature phase diagrams of the model, as well as its optical conductivity and single-particle spectra, thereby clarifying how the preformed pair states appear in the strong-coupling regime of excitonic insulators. We compare our results with experiment on Ta$_2$NiSe$_5$.
The observation of charge stripe order in the doped nickelate and cuprate materials has motivated much theoretical effort to understand the underlying mechanism of the stripe phase. Numerical studies of the Hubbard model show two possibilities: (i) stripe order arises from a tendency toward phase separation and its competition with the long-range Coulomb interaction or (ii) stripe order inherently arises as a compromise between itinerancy and magnetic interactions. Here we determine the restricted phase diagrams of the two-dimensional Falicov-Kimball model and see that it displays rich behavior illustrating both possibilities in different regions of the phase diagram.
We comparatively study the excitonic insulator state in the extended Falicov-Kimball model (EFKM, a spinless two-band model) on the two-dimensional square lattice using the variational cluster approximation (VCA) and the cluster dynamical impurity approximation (CDIA). In the latter, the particle-bath sites are included in the reference cluster to take into account the particle-number fluctuations in the correlation sites. We thus calculate the particle-number distribution, order parameter, ground-state phase diagram, anomalous Greens function, and pair coherence length, thereby demonstrating the usefulness of the CDIA in the discussion of the excitonic condensation in the EFKM.
Using exact numerical techniques we investigate the nature of excitonic (electron-hole) bound states and the development of exciton coherence in the one-dimensional half-filled extended Falicov-Kimball model. The ground-state phase diagram of the model exhibits, besides band insulator and staggered orbital ordered phases, an excitonic insulator (EI) with power-law correlations. The criticality of the EI state shows up in the von Neumann entropy. The anomalous spectral function and condensation amplitude provide the binding energy and coherence length of the electron-hole pairs which, on their part, point towards a Coulomb interaction driven crossover from BCS-like electron-hole pairing fluctuations to tightly bound excitons. We show that while a mass imbalance between electrons and holes does not affect the location of the BCS-BEC crossover regime it favors staggered orbital ordering to the disadvantage of the EI. Within the BEC regime the quasiparticle dispersion develops a flat valence-band top in accord with the experimental finding for Ta$_2$NiSe$_5$.
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