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arXiv:cond-mat/0109479 · Physical review. B, Condensed matter

Falicov-Kimball model and the problem of electronic ferroelectricity

Pavol Farkašovský

Published Jan 30, 2002• 32 citations
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Abstract

The density matrix renormalization group method is used to examine possibilities of electronic ferroelectricity in the spinless Falicov-Kimball model. The model is studied for a wide range of parameters including weak and strong interactions as well as the symmetric and unsymmetric case. In all examined cases the $〈{d}^{+}f〉$-expectation value vanishes for vanishing hybridization V, indicating that the spinless Falicov-Kimball model does not allow for a ferroelectric ground state with a spontaneous polarization.

DOI
10.1103/physrevb.65.081102

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The density matrix renormalization group method is used to examine possibilities of electronic ferroelectricity in the spinless Falicov-Kimball model. The model is studied for a wide range of parameters including weak and strong interactions as well as the symmetric and unsymmetric case. In all examined cases the 〈d+f〉〈{d}^{+}f〉〈d+f〉-expectation value vanishes for vanishing hybridization V, indicating that the spinless Falicov-Kimball model does not allow for a ferroelectric ground state with a spontaneous polarization.
The extrapolation of small-cluster exact-diagonalization calculations is used to examine the possibility of electronic ferroelectricity in the one-dimensional spinless and spin-one-half Falicov-Kimball model (FKM). It is found that neither the spinless nor the spin-one-half version of the FKM allows for a ferroelectric ground state with a spontaneous polarization, i.e., there is no nonvanishing 〈d+f〉〈{d}^{+}f〉〈d+f〉 expectation value for vanishing hybridization V.
The extrapolation of small-cluster exact-diagonalization calculations is used to examine the possibility of electronic ferroelectricity in the one dimensional spinless and spin-one-half Falicov-Kimball model (FKM). It is found that neither spinless nor spin-one-half version of the FKM does not allow for a ferroelectric ground state with a spontaneous polarization, i.e. there is no nonvanishing $$-expectation value for vanishing hybridization VVV.
We obtain exact ground states for the spinless Falicov-Kimball model with hybridization in one dimension (d=1).(d=1).(d=1). Ground-state energies and their corresponding wave functions are given for a restricted region of the parameter space in the limit of strong interactions for the half-filling condition. We find that the ground states possess a diagonal long range order and constitute a condensation of excitons in a zero momentum state. On the other hand, the correlation function $A=〈{d}_{i}^{\ifmmode\dagger\else\textdagger\fi{}}{f}_{i}〉$ is purely imaginary, indicating that the ground state does not exhibit spontaneous ferroelectricity.
The density matrix renormalization group and small cluster exact diagonalization calculations are used to examine ground-state properties of the Falicov-Kimball model in one and two dimensions. Particular attention is paid to hybridization effects on insulator-metal transitions. The nature of the ground state is analyzed through the behavior of the single-particle excitation energy and the f and d electron density of states. A number of remarkable results are found. (i) At zero hybridization the gaps in the f and d electron density of states do not coincide, and almost all f electron spectral weight is located outside the d electron subbands. (ii) For nonzero hybridization the f and d electron gaps coincide, for both the symmetric and unsymmetric case. (iii) No insulator-metal transitions driven by hybridization are found in one as well as in two dimensions.
Two-dimensional spinless Falicov-Kimball model (FKM) with correlated hopping is studied perturbatively in the limit of large on-site Coulomb interaction U. In the half filled case (i.e., ${\ensuremath{\rho}}_{i}+{\ensuremath{\rho}}_{e}=1,$ where ${\ensuremath{\rho}}_{i},{\ensuremath{\rho}}_{e}$ are densities of ions and electrons, respectively) the effective Hamiltonian in spin variables is derived up to terms proportional to ${U}^{\ensuremath{-}3}.$ Unlike the simplest FKM case, it contains odd parity terms (resulting from the correlated hopping) in addition to even parity ones. The ground-state phase diagram of the effective Hamiltonian is examined in the (a/t,h)(a/t,h)(a/t,h) plane, where a/ta/ta/t is a parameter characterizing strength of the correlated hopping and h is a difference of chemical potentials of two sorts of particles present in the system. It appears to be asymmetric with respect to the change $\stackrel{\ensuremath{\rightarrow}}{h}\ensuremath{-}h$ and an additional ordered phase is found for a certain interval of a/t.a/t.a/t.
We present exact results for the extended periodic Anderson model with Falicov-Kimball interactions in one dimension (d=1).(d=1).(d=1). Ground-state energies and their corresponding wave functions are obtained for a restricted region of the parameter space of the model Hamiltonian. In particular, two ground states are obtained, one containing one electron per site and the other three electrons per site. The expectation values of the occupation numbers and of the excitonic correlation functions 〈cf+〉〈{\mathrm{cf}}^{+}〉〈cf+〉 are calculated using the exact ground state wave functions. Finally we discuss the possibility of a ferroelectric ground state in the Falicov-Kimball model.