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arXiv:1302.5427 · Physical Review B

Doublon-holon binding, Mott transition, and fractionalized antiferromagnet in the Hubbard model

Sen Zhou, Yupeng Wang, Ziqiang Wang

Published May 15, 2014• 30 citations
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Abstract

We argue that the binding between doubly occupied (doublon) and empty (holon) sites governs incoherent excitations and plays a key role in the Mott transition in strongly correlated Mott-Hubbard systems. We construct a new saddle-point solution with doublon-holon binding in the Kotliar-Ruckenstein slave-boson functional integral formulation of the Hubbard model. On a half-filled honeycomb lattice and square lattice, the ground state is found to exhibit a continuous transition from a paramagnetic semimetal/metal to an antiferromagnetic-ordered Slater insulator with coherent quasiparticles at ${U}_{c1}$, followed by a Mott transition into an electron-fractionalized AF${}^{*}$ phase without coherent excitations at ${U}_{c2}$. Such a phase structure appears to be generic for bipartite lattices without frustration. We show that doublon-holon binding unites the three important ideas of strong correlation: coherent quasiparticles, incoherent Hubbard bands, and deconfined Mott insulator.

DOI
10.1103/physrevb.89.195119

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We argue that the binding between doubly occupied (doublon) and empty (holon) sites governs incoherent excitations and plays a key role in the Mott transition in strongly correlated Mott-Hubbard systems. We construct a new saddle-point solution with doublon-holon binding in the Kotliar-Ruckenstein slave-boson functional integral formulation of the Hubbard model. On a half-filled honeycomb lattice and square lattice, the ground state is found to exhibit a continuous transition from a paramagnetic semimetal/metal to an antiferromagnetic-ordered Slater insulator with coherent quasiparticles at Uc1{U}_{c1}Uc1​, followed by a Mott transition into an electron-fractionalized AF∗{}^{*}∗ phase without coherent excitations at Uc2{U}_{c2}Uc2​. Such a phase structure appears to be generic for bipartite lattices without frustration. We show that doublon-holon binding unites the three important ideas of strong correlation: coherent quasiparticles, incoherent Hubbard bands, and deconfined Mott insulator.
An analytical solution of the Mott transition is obtained for the Hubbard model on the Bethe lattice in the large coordination number (zzz) limit. The excitonic binding of doublons (doubly occupied sites) and holons (empty sites) is shown to be the origin of a continuous Mott transition between a metal and an emergent quantum spin liquid insulator. The doublon-holon binding theory enables a different large-zzz limit and a different phase structure than the dynamical meanfield theory by allowing intersite spinon correlations to lift the 2N2^N2N-fold degeneracy of the local moments in the insulating phase. We show that the spinons are coupled to doublons/holons by a dissipative compact U(1) gauge field that is in the deconfined phase, stabilizing the spin-charge separated gapless spin liquid Mott insulator.
The Mott metal-insulator transition in the Hubbard model is studied by constructing a dynamical slave-boson mean-field theory in the limit of large lattice coordination number zzz that incorporates the binding between doubly occupied (doublon) and empty (holon) sites. On the Mott insulating side where all doublons and holons bond in real space into excitonic pairs leading to the charge gap, the theory simplifies considerably to leading order in 1/z1/\sqrt{z}1/z​ and becomes exact on the infinite-zzz Bethe lattice. An asymptotic solution is obtained for a continuous Mott transition associated with the closing of the charge gap at a critical value of the Hubbard Uc{U}_{c}Uc​ and the corresponding doublon density ndc{n}_{d}^{c}ndc​, hopping ${\ensuremath{\chi}}_{d}^{c}$ and doublon-holon pairing ${\mathrm{\ensuremath{\Delta}}}_{d}^{c}$ amplitudes. We find ${U}_{c}={U}_{\mathrm{BR}}[1\ensuremath{-}2{n}_{d}^{c}\ensuremath{-}\sqrt{z}({\ensuremath{\chi}}_{d}^{c}+{\mathrm{\ensuremath{\Delta}}}_{d}^{c})]\ensuremath{\simeq}0.8{U}_{\mathrm{BR}}$, where UBR{U}_{\mathrm{BR}}UBR​ is the critical value for the Brinkman-Rice transition in the Gutzwiller approximation captured in the static mean-field solution of the slave-boson formulation of Kotliar and Ruckenstein. Thus, the Mott transition can be viewed as the quantum correction to the Brinkman-Rice transition due to doublon-holon binding. Quantitative comparisons are made to the results of the dynamical mean-field theory, showing good agreement. In the absence of magnetic order, the Mott insulator is a U(1)U(1)U(1) quantum spin liquid with nonzero intersite spinon hopping that survives the large-zzz limit and lifts the 2N{2}^{N}2N-fold degeneracy of the local moments. We show that the spinons are coupled to the doublons/holons by a dissipative compact U(1)U(1)U(1) gauge field in the deconfined phase, realizing the spin-charge separated gapless spin liquid Mott insulator.
We introduce a slave-fermion formulation in which to study the charge dynamics of the half-filled Hubbard model on the square lattice. In this description, the charge degrees of freedom are represented by fermionic holons and doublons and the Mott-insulating characteristics of the ground state are the consequence of holon–doublon bound-state formation. The bosonic spin degrees of freedom are described by the antiferromagnetic Heisenberg model, yielding long-ranged (Néel) magnetic order at zero temperature. Within this framework and in the self-consistent Born approximation, we perform systematic calculations of the average double occupancy, the electronic density of states, the spectral function and the optical conductivity. Qualitatively, our method reproduces the lower and upper Hubbard bands, the spectral-weight transfer into a coherent quasiparticle band at their lower edges and the renormalisation of the Mott gap, which is associated with holon–doublon binding, due to the interactions of both quasiparticle species with the magnons. The zeros of the Green function at the chemical potential give the Luttinger volume, the poles of the self-energy reflect the underlying quasiparticle dispersion with a spin-renormalised hopping parameter and the optical gap is directly related to the Mott gap. Quantitatively, the square-lattice Hubbard model is one of the best-characterised problems in correlated condensed matter and many numerical calculations, all with different strengths and weaknesses, exist with which to benchmark our approach. From the semi-quantitative accuracy of our results for all but the weakest interaction strengths, we conclude that a self-consistent treatment of the spin-fluctuation effects on the charge degrees of freedom captures all the essential physics of the antiferromagnetic Mott–Hubbard insulator. We remark in addition that an analytical approximation with these properties serves a vital function in developing a full understanding of the fundamental physics of the Mott state, both in the antiferromagnetic insulator and at finite temperatures and dopings.
The Mott transition plays a key role in strongly correlated physics, but its nature is not yet fully understood. Motivated by the recent development of the Schwinger boson approach for the Kondo lattice, we propose in this paper a slave fermion algorithm to study the Mott transition. Upon local approximation, our method yields a phase diagram with a zero-temperature continuous (Mott) metal-insulator transition at finite Coulomb interaction UUU for the half-filled one-band Hubbard model on a square lattice, and the resistivity exhibits a critical scaling around the quantum Widom line. We argue that the Mott transition may be associated with a dynamic charge Kondo effect of local degenerate doublon and holon states, causing sharp resonances on the doublon, holon, and electron spectra. The transition is pushed to U=0U=0U=0 once intersite antiferromagnetic correlations are included, in agreement with exact numerical calculations. Our approach captures some essential features of the Mott transition and offers an alternative angle to view this important problem. It can be extended to study other correlated electron models with more complicated local interactions.
To understand the mechanism of Mott transitions in case of no magnetic influence, superfluid-insulator (Mott) transitions in the S=0 Bose Hubbard model at unit filling are studied on the square and triangular lattices, using a variational Monte Carlo method. In trial many-body wave functions, we introduce various types of attractive correlation factors between a doubly-occupied site (doublon, D) and an empty site (holon, H), which play a central role for Mott transitions, in addition to the onsite repulsive (Gutzwiller) factor. By optimizing distance-dependent parameters, we study various properties of this type of wave functions. With a hint from the Mott transition arising in a completely D-H bound state, we propose an improved picture of Mott transitions, by introducing two characteristic length scales, the D-H binding length ξdhξ_{\rm dh}ξdh​ and the minimum D-D exclusion length ξddξ_{\rm dd}ξdd​. Generally, a Mott transition occurs when ξdhξ_{\rm dh}ξdh​ becomes comparable to ξddξ_{\rm dd}ξdd​. In the conductive (superfluid) state, domains of D-H pairs overlap with each other (ξdh>ξddξ_{\rm dh}>ξ_{\rm dd}ξdh​>ξdd​); thereby D and H can propagate independently as density carriers by successively exchanging the partners. In contrast, intersite repulsive Jastrow (D-D and H-H) factors have little importance for the Mott transition.
The mechanism of Mott transition in the Hubbard model on the square lattice is studied without explicit introduction of magnetic and superconducting correlations, using a variational Monte Carlo method. In the trial wave functions, we consider various types of binding factors between a doubly-occupied site (doublon, D) and an empty site (holon, H), like a long-range type as well as a conventional nearest-neighbor type, and add independent long-range D-D (H-H) factors. It is found that a wide choice of D-H binding factor leads to Mott transitions at critical values near the band width. We renew the D-H binding picture of Mott transitions by introducing two characteristic length scales, the D-H binding length l_{DH} and the minimum D-D distance l_{DD}, which we appropriately estimate. A Mott transition takes place at l_{DH}=l_{DD}. In the metallic regime (l_{DH}>l_{DD}), the domains of D-H pairs overlap with one another, thereby doublons and holons can move independently by exchanging the partners one after another. In contrast, the D-D factors give only a minor contribution to the Mott transition.