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Journal of Physics Conference Series

A BCS-BEC crossover in the extended Falicov-Kimball model: Variational cluster approach

Kazuhiro Seki, Tatsuya Kaneko, S Yamaki, R. Eder, Y. Ohta

Published Dec 17, 2012• 0 citations
Publisher

Abstract

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.

DOI
10.1088/1742-6596/400/1/012067

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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.
We study the spontaneous symmetry breaking of the excitonic insulator state induced by the Coulomb interaction UUU in the two-dimensional extended Falicov-Kimball model. Using the variational cluster approximation (VCA) and Hartree-Fock approximation (HFA), we evaluate the order parameter, single-particle excitation gap, momentum distribution functions, coherence length of excitons, and single-particle and anomalous excitation spectra as functions of UUU at zero temperature. We find that in the weak-to-intermediate coupling regime, the Fermi surface plays an essential role and calculated results can be understood in close correspondence with the BCS theory, whereas in the strong-coupling regime, the Fermi surface plays no role and results are consistent with the picture of a Bose-Einstein condensate (BEC). Moreover, we find that HFA works well in both the weak- and strong-coupling regimes, and that the difference between the results of VCA and HFA mostly appears in the intermediate-coupling regime. The reason for this is discussed from a viewpoint of the self-energy. We thereby clarify the excitonic insulator state that typifies either a BCS condensate of electron-hole pairs (weak-coupling regime) or a BEC of preformed excitons (strong-coupling regime).
We study the Coulomb-interaction induced spontaneous symmetry breaking of the excitonic insulator state in the two-dimensional extended Falicov-Kimball model. Using the variational cluster approximation, we evaluate the order parameter, single-particle excitation gap, momentum distribution functions, and anomalous Green's function as a function of U at zero temperature. We find that in the weak-to-intermediate couplinb regime, the Fermi surface is well-defined and the calculated results can be understood in the close correspondence with the BCS theory, whereas in the strong-coupling regime, the Fermi surface is ill-defined and the results are consistent with the picture of BEC.
We investigate electron-hole pair condensation in electron bilayers described by the square-lattice extended Falicov-Kimball model. Using exact diagonalization and variational cluster approximation techniques we first calculate the anomalous Green’s function to clarify the character of the excitons in momentum space. We then evaluate the coherence length ξ (in unit of the lattice constant a) from the corresponding condensation amplitude and demonstrate the smooth crossover between a BCS state of weakly paired electrons and holes (ξ/a 1) and a BEC state of tightly bound excitons (ξ/a 1) as the Coulomb attraction increases. Overcoming the finite-size effects of exact diagonalization while still taking into account the essential correlation effects we show that the variational cluster approximation provides an advantageous description of exciton condensation in strongly correlated electron systems.
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.
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​.
The BCS to Bose-Einstein condensation (BEC) crossover of electron-hole $(e\text{\ensuremath{-}}h)$ pairs in optically excited semiconductors is studied using the two-band Hubbard model with both repulsive and attractive interactions. Applying the self-consistent ttt-matrix approximation combined with a local approximation, we examine the properties of a normal phase and an excitonic instability. The transition temperature from the normal phase to an $e\text{\ensuremath{-}}h$ pair condensed one is studied to clarify the crossover from an $e\text{\ensuremath{-}}h$ BCS-like state to an excitonic Bose-Einstein condensation, which takes place on increasing the $e\text{\ensuremath{-}}h$ attraction strength. To investigate effects of the repulsive interaction and the $e\text{\ensuremath{-}}h$ mass difference, we calculate the transition temperature for various parameters of the interaction strengths, the $e\text{\ensuremath{-}}h$ particle density, and the mass difference. While the transition temperature in the $e\text{\ensuremath{-}}h$ BCS regime is sufficiently suppressed by the repulsive interaction, that of the excitonic BEC is largely insensitive to it. We also show quantitatively that in the whole regime the mass difference leads to large suppression of the transition temperature.