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Physical review. B./Physical review. B

Magnetically bound nature of a holon-doublon pair in two-dimensional photoexcited Mott insulators

Kaoru Iwano, Hiroshi Okamoto

Published Aug 15, 2022• 1 citation
Publisher

Abstract

We revisit the holon-doublon binding problem in two-dimensional (2D) photoexcited Mott insulators. Low-energy photoexcited states in Mott insulators are described as a pair state of a doublon and a holon. The most basic question is whether its bound state is formed in the lowest-energy state, and negative and positive responses have been discussed in the past. In this study we begin with the 2D Hubbard model, and transform it into the first effective model, which is based on the $t/U$ expansion, with $U$ and $t$ being the Hubbard $U$ and the electron hopping energy, respectively. We find that quantitative reliability is assured for $U/t\ensuremath{\gtrsim}10$. Furthermore, we transform it into a second effective model that selects essential states in the low-energy region. In both effective models we distinguish two magnetic terms, namely, the spin-exchange interaction and the three-site transfer, and parametrize the two terms with the parameters ${J}_{\mathrm{ex}}$ and ${J}_{3\mathrm{site}}$. By changing the parameters apart from the restriction given by the Hubbard model, any positive ${J}_{\mathrm{ex}}$ value with ${J}_{3\mathrm{site}}=0$ yields a finite amount of binding, whereas a finite value of ${J}_{3\mathrm{site}}$ suppresses the binding significantly, still leaving the Hubbard case of $U=10t$ in the vicinity of the bound-unbound boundary.

DOI
10.1103/physrevb.106.075128

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We theoretically investigate the light absorption spectrum of two-dimensional (2D) Mott insulators. We employ the numerical diagonalization method to calculate the light absorption spectrum with using the effective Hamiltonian for the extended Hubbard model, which is valid when the on-site Coulomb interaction energy UUU is much larger than the nearest-neighbor transfer integral ttt and the nearest-neighbor Coulomb interaction energy VVV. For V=0V=0V=0, the absorption spectrum consists of a broad band with a width of about 16t16t16t and a sharp central peak, and the energy eigenstates contributing to the absorption spectrum do not have the antiferromagnetic (AF) spin order, when UUU is sufficiently larger than ttt. These features result from the spin-charge interplay inherent in the very strong correlation region where charge transfer term is dominant. With decreasing U∕tU∕tU∕t, the peak structure in absorption spectrum becomes unclear and some low energy eigenstates have the AF spin order, as a result of the spin-spin interaction term. For large V∕tV∕tV∕t, the dominant peak arises in the lower energy region of the spectrum. A large number of holon-doublon bound states, which have nearly the same charge but different spin structures, are responsible for this peak, in contrast to the conventional exciton state. This is also in contrast to the charge bound states in one-dimensional (1D) Mott insulators, where a single energy eigenstate dominates the optical transition moment as a result of the spin-charge separation. The essentially different absorption spectra between the 1D and 2D Mott insulators originate from the difference in the coupling between spin and charge degrees of freedom.
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This paper reports a unique behavior expected for the optical excitations in one-dimensional Mott insulators. When the intersite Coulombic attraction does not work between two elementary charge excitations, i.e., a doublon and a holon, the lowest optical excitations are described as an unbound pair of them, still having finite mutual correlation due to the forbidden double occupancy on the same site. We find that, in such a situation, the pairs obey a particle statistics that exceeds that of ordinary bosons. This feature appears most directly in the enhancement factor of the matrix element for the pair photocreation. We discuss the possible mechanism for this ultrabosonic behavior and also demonstrate that this behavior is maintained even if we include a small amount of interiste Coulomibic interaction. Lastly, this enhancement factor almost coincides with that for ordinary bosons when the degree of the intersite interaction exceeds a certain value that switches on the formation of a bound doublon-holon pair.
We theoretically investigate the properties of multiphoton excited states in strongly correlated one-dimensional (1D) and two-dimensional (2D) electron systems at half filling using the extended Hubbard model. In the 2D case, we find the photoexcited states where two or more than two holons and doublons are strongly bound, and the cluster of bound holons and doublons coexists with the surrounding antiferromagnetic (AF) spin order, for the realistic Coulomb interaction parameters. The holon-doublon cluster (HDC) states have a unique charge aggregation mechanism originating from the spin-spin interaction in the AF spin background as well as from the direct Coulomb interaction. In the 1D case, the HDC states are destabilized by the spin-spin interaction in contrast to the 2D case. These charge aggregation mechanisms are the outcomes of exotic natures of holons and doublons, and the difference in the mechanism between the 1D and 2D cases is due to the difference in the coupling between spin and charge degrees of freedom. We also calculate the light-induced absorption that enables us to experimentally observe the predicted HDC states.
We theoretically investigate the dynamics of photoexcited states in one-dimensional Mott insulators. We adopt the Pariser–Parr–Pople model, and numerically calculate the time development of the nonequilibrium state excited by a light pulse. In the weaker light excitation case where the maximum photoexcitation density is below about 18%, the charge carriers in the photoexcited states are holons and doublons, and the geminate recombination of bound doublon–holon pairs, namely, the Auger recombination process dominates the decay of the photogenerated holons and doublons with the realistic Coulomb parameters. In the stronger light excitation case where the density is above the value, the charge carriers of the photoexcited states cannot be described by holons and doublons. As a result, the Auger recombination process of doublon–holon pairs is not the main decay route of the photogenerated charges. Furthermore, the spin and the charge degrees of freedom are coupled, and spin relaxation occurs in the photoexcited states. As the density of the photogenerated charge carriers becomes larger, the decay time decreases. This tendency is consistent with experiments.
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