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arXiv:1009.1776 · Physical Review A

Multiband and nonlinear hopping corrections to the three-dimensional Bose-Fermi-Hubbard model

Alexander Mering, Michael Fleischhauer

Published Jun 27, 2011• 39 citations
arXivHTMLPDF

Abstract

Recent experiments revealed the importance of higher-band effects for the Mott-insulator(MI)--superfluid transition(SF) of ultracold bosonic atoms or mixtures of bosons and fermions in deep optical lattices [Best et al., Phys. Rev. Lett. 102, 030408 (2009); Will et al., Nature (London) 465, 197 (2010)]. In the present work we derive an effective lowest-band Hamiltonian in three dimensions that generalizes the standard Bose-Fermi-Hubbard model taking these effects as well as nonlinear corrections of the tunneling amplitudes mediated by interspecies interactions into account. It is shown that a correct description of the lattice states in terms of the bare-lattice Wannier functions, rather than approximations such as harmonic-oscillator states, is essential. In contrast to self-consistent approaches based on effective Wannier functions, our approach captures the observed reduction of the superfluid phase for repulsive interspecies interactions.

DOI
10.1103/physreva.83.063630

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Recent experiments revealed the importance of higher-band effects for the Mott-insulator(MI)--superfluid transition(SF) of ultracold bosonic atoms or mixtures of bosons and fermions in deep optical lattices [Best et al., Phys. Rev. Lett. 102, 030408 (2009); Will et al., Nature (London) 465, 197 (2010)]. In the present work we derive an effective lowest-band Hamiltonian in three dimensions that generalizes the standard Bose-Fermi-Hubbard model taking these effects as well as nonlinear corrections of the tunneling amplitudes mediated by interspecies interactions into account. It is shown that a correct description of the lattice states in terms of the bare-lattice Wannier functions, rather than approximations such as harmonic-oscillator states, is essential. In contrast to self-consistent approaches based on effective Wannier functions, our approach captures the observed reduction of the superfluid phase for repulsive interspecies interactions.
We study ultracold atoms in an optical lattice with two local minima per unit cell and show that the low-energy states of a multiband Bose-Hubbard (BH) Hamiltonian with only pairwise interactions are equivalent to an effective single-band Hamiltonian with strong three-body interactions. We focus on a double-well optical lattice with a symmetric double well along the xxx axis and single-well structure along the perpendicular directions. Tunneling and two-body interaction energies are obtained from an exact band-structure calculation and numerically constructed Wannier functions in order to construct a BH Hamiltonian spanning the lowest two bands. Our effective Hamiltonian is constructed from the ground state of the NNN-atom Hamiltonian for each unit cell obtained within the subspace spanned by the Wannier functions of the two lowest bands. The model includes hopping between ground states of neighboring unit cells. We show that such an effective Hamiltonian has strong three-body interactions that can be easily tuned by changing the lattice parameters. Finally, relying on numerical mean-field simulations, we show that the effective Hamiltonian is an excellent approximation of the two-band BH Hamiltonian over a wide range of lattice parameters, in both the superfluid and Mott insulator regions.
We study phase diagrams of one-dimensional bosons with contact interactions in the presence of a lattice. We use the worm algorithm in continuous space and focus on the incommensurate superfluid--Mott-insulator transition. Our results are compared to those from the one-band Bose-Hubbard model. When Wannier states are used to determine the Bose-Hubbard model parameters, the comparison unveils an apparent breakdown of the one-band description for strong interactions, even for the Mott-insulating state with an average of one particle per site (n=1n=1n=1) in deep lattices. We introduce an inverse confined scattering analysis to obtain the ratio U/JU/JU/J, with which the Bose-Hubbard model provides correct results for strong interactions, deep lattices, and n=1n=1n=1.
We show that off-site processes and multiorbital physics have a crucial impact on the phase diagram of quantum gas mixtures in optical lattices. In particular, we discuss Bose-Fermi mixtures where the intra- and interspecies interactions induce competing density-induced hopping processes, the so-called bond-charge interactions. Furthermore, higher bands strongly influence tunneling and on-site interactions. We apply a multiorbital interaction-induced dressing of the lowest band, which leads to renormalized hopping processes. These corrections give rise to an extended Hubbard model with intrinsically occupation-dependent parameters. The resulting decrease of the tunneling competes with a decrease of the total on-site interaction energy, both affecting the critical lattice depth of the superfluid to Mott-insulator transition. In contrast to the standard Bose-Fermi Hubbard model, we predict a large shift of the transition to shallower lattice depths with increasing Bose-Fermi attraction. The applied theoretical model allows an accurate prediction of the modified tunneling amplitudes and the critical lattice depth, both being recently observed experimentally.
Building on the work of Fisher et al. [Phys. Rev. B 40, 546 (1989)], we develop the perturbation theory for the Bose-Hubbard model and apply it to calculate the effects of a degenerate gas of spin-polarized fermions interacting by contact interactions with the constituent bosons. For the single-band Bose-Hubbard model, we find that the net effect of the screening of the boson on-site interaction by the fermions is to suppress the Mott-insulating lobes in the Bose-Hubbard phase diagram. For the more general multiband model, we find that, in addition to the fermion screening effects, the virtual excitations of the bosons to the higher Bloch bands, coupled with the contact interactions with the fermions, result in an effective increase (decrease) of the boson on-site repulsion (hopping parameter). If the higher-band renormalization of the boson parameters is dominant over the fermion screening of the interaction, the Mott-insulating lobes in the Bose-Hubbard phase diagram are enhanced for either sign of the Bose-Fermi interactions, consistent with the recent experiments.
We construct the effective lowest-band Bose-Hubbard model incorporating interaction-induced on-site correlations. The model is based on ladder operators for local correlated states, which deviate from the usual Wannier creation and annihilation, allowing for a systematic construction of the most appropriate single-band low-energy description in the form of the extended Bose-Hubbard model. A formulation of this model in terms of ladder operators not only naturally contains the previously found effective multibody interactions, but also contains multibody-induced single-particle tunneling, pair tunneling, and nearest-neighbor interaction processes of higher orders. An alternative description of the same model can be formulated in terms of occupation-dependent Bose-Hubbard parameters. These multiparticle effects can be enhanced using Feshbach resonances, leading to corrections which are well within experimental reach and of significance to the phase diagram of ultracold bosonic atoms in an optical lattice. We analyze the energy-reduction mechanism of interacting atoms on a local lattice site and show that this cannot be explained only by a spatial broadening of Wannier orbitals on a single-particle level, which neglects correlations.
Superfluid to Mott-insulator transitions in atomic Bose–Einstein condensates (BEC) in optical lattices are investigated for the case of number of atoms per site larger than one. To account for mean field repulsion between the atoms in each well, we construct an orthogonal set of Wannier functions. The resulting hopping amplitude and on-site interaction may be substantially different from those calculated with single-atom Wannier functions. As illustrations of the approach, we consider lattices of various dimensionality and different mean occupations. We find that in three-dimensional optical lattices the correction to the critical lattice depth is significant enough to be measured experimentally even for a small number of atoms. Finally, we discuss the validity of the single-band model.