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arXiv:1102.4887 · Physical Review B

Slave-boson field fluctuation approach to the extended Falicov-Kimball model: Charge, orbital, and excitonic susceptibilities

B. Zenker, Dieter Ihle, F. X. Bronold, Holger Fehske

Published Jun 13, 2011• 29 citations
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Abstract

Based on the $\mathrm{SO}(2)$-invariant slave-boson scheme, the static charge, orbital, and excitonic susceptibilities in the extended Falicov--Kimball model are calculated. Analyzing the phase without long-range order, we find instabilities toward charge order, orbital order, and the excitonic insulator (EI) phase. The instability toward the EI is in agreement with the saddle-point phase diagram. We also evaluate the dynamic excitonic susceptibility, which allows the investigation of uncondensed excitons. We find qualitatively different features of the exciton dispersion at the semimetal-EI and at the semiconductor-EI transition supporting a crossover scenario between a BCS-type electron-hole condensation and a Bose--Einstein condensation of preformed bound electron-hole pairs.

DOI
10.1103/physrevb.83.235123

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Based on the SO(2)\mathrm{SO}(2)SO(2)-invariant slave-boson scheme, the static charge, orbital, and excitonic susceptibilities in the extended Falicov--Kimball model are calculated. Analyzing the phase without long-range order, we find instabilities toward charge order, orbital order, and the excitonic insulator (EI) phase. The instability toward the EI is in agreement with the saddle-point phase diagram. We also evaluate the dynamic excitonic susceptibility, which allows the investigation of uncondensed excitons. We find qualitatively different features of the exciton dispersion at the semimetal-EI and at the semiconductor-EI transition supporting a crossover scenario between a BCS-type electron-hole condensation and a Bose--Einstein condensation of preformed bound electron-hole pairs.
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 Bose-Einstein condensation (BEC) regime, the quasiparticle dispersion develops a flat valence-band top, in accord with the experimental finding for Ta2NiSe5.
Motivated by recent experimental and theoretical studies of excitonic insulators, we use the variational cluster approximation to calculate the single-particle Green's function and anomalous Green's function of the Falicov-Kimball model extended by including a finite valence bandwidth. We thus determine the single-particle excitation gap due to the bound-state formation of an electron and a hole. We also evaluate the order parameter of the excitonic insulating state indicating quantum coherence of condensed excitons. We thereby discuss the excitonic insulator that typifies either a BCS condensate of electron-hole pairs (weak-coupling regime) or a Bose-Einstein condensate of preformed excitons (strong-coupling regime). A BCS-BEC crossover of the model thus manifests itself as a function of the Coulombic coupling strength.
The extended Falicov-Kimball model, with both an on-site hybridization potential and dispersive narrow band, is examined within the saddle-point approximation to the Kotliar-Ruckenstein [Phys. Rev. Lett. 57, 1362 (1986)] slave-boson theory. We first set the hybridization potential to zero and find that the phase diagram depends strongly on the orbital structure: for degenerate orbitals, a correlated-insulating state is found at sufficiently strong interaction strengths, whereas a finite orbital energy difference can lead to discontinuous valence transitions. The obtained phase diagram is very sensitive to the presence of a finite hybridization potential. As in Hartree-Fock theory, we find an enhancement of the hybridization by the interorbital Coulomb repulsion. The more precise treatment of correlation effects, however, leads to large deviations from the Hartree-Fock results. In the limit of vanishing hybridization, an excitonic insulator state is only found when the orbitals are degenerate, which restricts this phase to a much smaller parameter space than in other available mean-field theories.
Using the projector-based renormalization method we investigate the formation of the excitonic insulator phase in the two-dimensional (2D) spinless Falicov-Kimball model with dispersive f electrons and address the existence of excitonic bound states at high temperatures on the semiconductor side of the semimetal-semiconductor transition. To this end we calculate the imaginary part of the dynamical electron-hole pair susceptibility and analyze the wave vector and energy dependence of excitonic resonances emerging in the band gap. We thereby confirm the existence of the exciton insulator and its exciton environment within a generic two-band lattice model with local Coulomb attraction.
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 Ta2_22​NiSe5_55​.
We consider the excitonic insulator state (often associated with electronic ferroelectricity), which arises on the phase diagram of an extended spinless Falicov-Kimball model (FKM) at half-filling. Within the Hartree--Fock approach, we calculate the spectrum of low-energy collective excitations in this state up to second order in the narrow-band hopping and/or hybridization. This allows to probe the mean-field stability of the excitonic insulator. The latter is found to be unstable when the case of the pure FKM (no hybridization with a fully localized band) is approached. The instability is due to the presence of another, lower-lying ground state and not to the degeneracy of the excitonic phase in the pure FKM. The excitonic phase, however, may be stabilized further away from the pure FKM limit. In this case, the low-energy excitation spectrum contains important information about the properties of the excitonic condensate (including the strongly suppressed critical temperature).