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arXiv:1211.4735 · Journal of Low Temperature Physics

Excitonic Phase Transition in the Extended Three-Dimensional Falicov–Kimball Model

Vardan Apinyan, T. K. Kopeć

Published Mar 27, 2014• 16 citations
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Abstract

We study the excitonic phase transition in a system of the conduction band electrons and valence band holes described by the three-dimensional (3D) extended Falicov–Kimball (EFKM) model with the tunable Coulomb interaction $$U$$ between both species. By lowering the temperature, the electron–hole system may become unstable with respect to the formation of the excitons, i.e, electron–hole pairs at temperature $$T=T_{\Delta }$$ , exhibiting a gap $$\Delta $$ in the particle excitation spectrum. To this end we implement the functional integral formulation of the EFKM, where the Coulomb interaction term is expressed in terms of U(1) phase variables conjugate to the local particle number, providing a useful representation of strongly correlated system. The effective action formalism allows us to formulate a problem in the phase-only action in the form of the quantum rotor model and to obtain analytical formulas for the critical lines and other quantities of physical interest like charge gap, chemical potential and the correlation length.

DOI
10.1007/s10909-014-1165-x

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We study the excitonic phase transition in a system of the conduction band electrons and valence band holes described by the three-dimensional (3D) extended Falicov–Kimball (EFKM) model with the tunable Coulomb interaction UUU between both species. By lowering the temperature, the electron–hole system may become unstable with respect to the formation of the excitons, i.e, electron–hole pairs at temperature T=TΔT=T_{\Delta }T=TΔ​ , exhibiting a gap Δ\Delta Δ in the particle excitation spectrum. To this end we implement the functional integral formulation of the EFKM, where the Coulomb interaction term is expressed in terms of U(1) phase variables conjugate to the local particle number, providing a useful representation of strongly correlated system. The effective action formalism allows us to formulate a problem in the phase-only action in the form of the quantum rotor model and to obtain analytical formulas for the critical lines and other quantities of physical interest like charge gap, chemical potential and the correlation length.
The formation and condensation of excitonic bound states of conduction-band electrons and valence-band holes surely belongs to one of the most exciting ideas of contemporary solid state physics.In this short review we present the latest progress in this field reached by the density-matrix-renormalization-group (DMRG) calculations within various extensions of the Falicov-Kimball model.Particular attention is paid to a description of crucial mechanisms (interactions) that affect the stability of the excitonic phase, and namely: (i) the interband d-f Coulomb interaction, (ii) the f -electron hopping, (iii) the nonlocal hybridization with odd and even parity, (iv) combined effects of the local and nonlocal hybridization, (v) the nearest-neighbor Coulomb interaction between d and f electrons and (vi) the correlated hopping.The relevance of numerical results obtained within different extensions of the Falicov-Kimball model for a description of the real d-f materials is widely discussed.
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 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).
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.
The density matrix renormalization group (DMRG) method is used to examine the effects of the interband Coulomb interaction U between f and d electrons as well as the f -electron hopping on the stability of the excitonic phase in the one-dimensional Falicov-Kimball model (FKM) with local hybridization V . It is found that the interband Coulomb interaction significantly enhances the excitonic average and that this effect is especially strong in the limit of small hybridization, where the interacting excitonic value is enhanced several hundred times in comparison to its non-interacting value. The further increase in P df is observed due to the non-zero f -electron hopping, but these changes are considerable only if the d and f bands have opposite parity. In addition, the examination of the interplay between the excitonic effects and the charge density wave (CDW) instability showed that the CDW and excitonic phase coexist up to relatively large values of local hybridization . The ground-state phase diagram of the model in the plane is discussed.
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 Green's function, and pair coherence length, thereby demonstrating the usefulness of the CDIA in the discussion of the excitonic condensation in the EFKM.