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arXiv:cond-mat/0601174 · Physical Review B

Doped carrier formulation and mean-field theory of the tt′t″J model

Tiago C. Ribeiro, Xiao-Gang Wen

Published Oct 17, 2006• 42 citations
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Abstract

In the generalized-$tJ$ model the effect of a large local Coulomb repulsion is accounted for by restricting the Hilbert space to states with at most one electron per site. In this case the electronic system can be viewed in terms of holes hopping in a lattice of correlated spins, where holes are the carriers doped into the half-filled Mott insulator. To explicitly capture the interplay between the hole dynamics and local spin correlations we derive a formulation of the generalized-$tJ$ model where doped carrier operators are used instead of the original electron operators. This ``doped carrier'' formulation provides a starting point to address doped spin systems, and we use it to develop a fully fermionic, mean-field description of doped Mott insulators. This mean-field approach reveals a mechanism for superconductivity---namely, spinon-dopon mixing---and we apply it to the $t{t}^{\ensuremath{'}}{t}^{\ensuremath{''}}J$ model as of interest to high-temperature superconductors. In particular, we use model parameters borrowed from band calculations and from fitting angle-resolved photoemission spectroscopy data to obtain a mean-field phase diagram that reproduces semiquantitatively that of hole- and electron-doped cuprates. The mean-field approach hereby presented accounts for the local antiferromagnetic and $d$-wave superconducting correlations which, we show, provide a rational for the role of ${t}^{\ensuremath{'}}$ and ${t}^{\ensuremath{''}}$ in strengthening superconductivity as expected by experiments and other theoretical approaches. As we discuss how $t$, ${t}^{\ensuremath{'}}$, and ${t}^{\ensuremath{''}}$ affect the phase diagram, we also comment on possible scenarios to understand the differences between as-grown and oxygen-reduced electron-doped samples.

DOI
10.1103/physrevb.74.155113

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In the generalized-tJtJtJ model the effect of a large local Coulomb repulsion is accounted for by restricting the Hilbert space to states with at most one electron per site. In this case the electronic system can be viewed in terms of holes hopping in a lattice of correlated spins, where holes are the carriers doped into the half-filled Mott insulator. To explicitly capture the interplay between the hole dynamics and local spin correlations we derive a formulation of the generalized-tJtJtJ model where doped carrier operators are used instead of the original electron operators. This ``doped carrier'' formulation provides a starting point to address doped spin systems, and we use it to develop a fully fermionic, mean-field description of doped Mott insulators. This mean-field approach reveals a mechanism for superconductivity---namely, spinon-dopon mixing---and we apply it to the tt\ensuremath′t\ensuremath′′Jt{t}^{\ensuremath{'}}{t}^{\ensuremath{''}}Jtt\ensuremath′t\ensuremath′′J model as of interest to high-temperature superconductors. In particular, we use model parameters borrowed from band calculations and from fitting angle-resolved photoemission spectroscopy data to obtain a mean-field phase diagram that reproduces semiquantitatively that of hole- and electron-doped cuprates. The mean-field approach hereby presented accounts for the local antiferromagnetic and ddd-wave superconducting correlations which, we show, provide a rational for the role of t\ensuremath′{t}^{\ensuremath{'}}t\ensuremath′ and t\ensuremath′′{t}^{\ensuremath{''}}t\ensuremath′′ in strengthening superconductivity as expected by experiments and other theoretical approaches. As we discuss how ttt, t\ensuremath′{t}^{\ensuremath{'}}t\ensuremath′, and t\ensuremath′′{t}^{\ensuremath{''}}t\ensuremath′′ affect the phase diagram, we also comment on possible scenarios to understand the differences between as-grown and oxygen-reduced electron-doped samples.
The electronic $t\text{\ensuremath{-}}{t}^{\ensuremath{'}}\text{\ensuremath{-}}U\text{\ensuremath{-}}J$ model for the CuO2\mathrm{Cu}{\mathrm{O}}_{2}CuO2​ plane in high-Tc{T}_{c}Tc​ superconducting cuprates is elaborated. It incorporates both charge transfer UUU and exchange correlation JJJ with direct ttt and diagonal ${t}^{\ensuremath{'}}$ hopping. Making use of the Yang concept of the off diagonal long range order (ODLRO) in the reduced density matrix of the electronic system we study the loss of quantum wave coherence (and thereby superconductivity) due to the Coulomb interaction. To this aim the second-quantized Hamiltonian of the model is translated to the phase representation with the help of the topologically constrained path integral formalism. As a result the electrons emerge as composite particles consisting of of spin-carrying neutral fermions and charged topological bosons in a form of ``flux tubes'' with the quantum phase variable dual to the local electron density. The charge carrying bose field forms a collective variable representing the correlated ``sliding'' motion of the entire electronic system. We found that the spin gap $\ensuremath{\Delta}$ which appears in one-particle spectrum is the result of valence bond pairing of neutral fermions without ODLRO and deduce the solution for $\ensuremath{\Delta}$ with ``ddd-wave'' symmetry. In the bosonic sector we derive the effective quantum rotor model along with microscopic phase stiffnesses setting the energy scale for superconductivity and point out the special role played by the diagonal hopping ${t}^{\ensuremath{'}}$. We explore the relationship of the quantum rotor phase model and the Bose-Hubbard system emphasizing the ring topology of quantum phase variable. Furthermore, we obtain the ground state phase diagrams which facilitate the Mott insulator-superconductor transition scenario. We elucidate the role of the chemical potential (doping) and the huge degeneracy of the effective bosonic system in achieving ODLRO with long-range phase coherence in the presence of large Coulomb repulsion. Finally, we discuss a number of relevant issues pertaining to the the present work which include: theoretical aspects of the hierarchy of the energy scales in cuprates, ``spin-charge separation'' concepts, ``local-pair'' and ``phase-fluctuation'' scenarios as well as experimental findings related to the role of the ``ddd-wave'' symmetry of the spin gap and diagonal hopping ${t}^{\ensuremath{'}}$ in cuprates.
We derive a doped carrier representation of the t-J model Hamiltonian.Within this approach the t-J model is described in terms of holes hopping in a lattice of correlated spins, where holes are the carriers doped into the half-filled Mott insulator.This representation of the t-J Hamiltonian is very convenient for underdoped systems since close to half-filling it allows for a controlled treatment of the crucial constraint of no doubly occupied sites.When neglecting the transverse spin-spin interaction, the effective Hamiltonian can be investigated with classical Monte Carlo simulations.We discuss the results obtained for systems consisting of several hundred lattice sites.
Proximity to a Mott insulating phase is likely to be an important physical ingredient of a theory that aims to describe high-temperature superconductivity in the cuprates. Quantum cluster methods are well suited to describe the Mott phase. Hence, as a step toward a quantitative theory of the competition between antiferromagnetism and ddd-wave superconductivity in the cuprates, we use cellular dynamical mean-field theory to compute zero-temperature properties of the two-dimensional square lattice Hubbard model. The ddd-wave order parameter is found to scale like the superexchange coupling JJJ for on-site interaction UUU comparable to or larger than the bandwidth. The order parameter also assumes a dome shape as a function of doping, while, by contrast, the gap in the single-particle density of states decreases monotonically with increasing doping. In the presence of a finite second neighbor hopping ${t}^{\ensuremath{'}}$, the zero-temperature phase diagram displays the electron-hole asymmetric competition between antiferromagnetism and superconductivity that is observed experimentally in the cuprates. Adding realistic third neighbor hopping ${t}^{\ensuremath{''}}$ improves the overall agreement with the experimental phase diagram. Since band parameters can vary depending on the specific cuprate considered, the sensitivity of the theoretical phase diagram to band parameters challenges the commonly held assumption that the doping vs Tc∕Tcmax{T}_{c}∕{T}_{c}^{\mathit{max}}Tc​∕Tcmax​ phase diagram of the cuprates is universal. The calculated angle-resolved photoemission spectrum displays the observed electron-hole asymmetry. The tendency to homogeneous coexistence of the superconducting and antiferromagnetic order parameters is stronger than observed in most experiments but consistent with many theoretical results and with experiments in some layered high-temperature superconductors. Clearly, our calculations reproduce important features of ddd-wave superconductivity in the cuprates that would otherwise be considered anomalous from the point of view of the standard Bardeen--Cooper--Schrieffer approach. At strong coupling, ddd-wave superconductivity and antiferromagnetism naturally appear as two equally important competing instabilities of the normal phase of the same underlying Hamiltonian.
We present a systematic study of spin dynamics in a superconducting ground state, which itself is a doped Mott insulator and can correctly reduce to an antiferromagnetic (AF) state at half-filling with an AF long-range order (AFLRO). Such a doped Mott insulator is described by a mean-field theory based on the phase string formulation of the $t\text{\ensuremath{-}}J$ model. We show that the well-known spin wave excitation in the AFLRO state at half-filling evolves into a resonancelike peak at a finite energy in the superconducting state, which is located around the AF wave vectors. The width of such a resonancelike peak in momentum space decides a spin correlation length scale which is inversely proportional to the square root of doping concentration, while the energy of the resonancelike peak scales linearly with the doping concentration at low doping. These properties are consistent with experimental observations in the high-Tc{T}_{c}Tc​ cuprates. An important prediction of the theory is that, while the total spin sum rule is satisfied at different doping concentrations, the weight of the resonancelike peak does not vanish, but is continuously saturated to the weight of the AFLRO at zero-doping limit. Besides the low-energy resonancelike peak, we also show that the high-energy excitations still track the spin wave dispersion in momentum space, contributing to a significant portion of the total spin sum rule. The fluctuational effect beyond the mean-field theory is also examined, which is related to the broadening of the resonancelike peak in energy space. In particular, we discuss the incommensurability of the spin dynamics by pointing out that its visibility is strongly tied to the low-energy fluctuations below the resonancelike peak. We finally investigate the interlayer coupling effect on the spin dynamics as a function of doping, by considering a bilayer system.
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale $\ensuremath{\xi}$ via a momentum dependent external self-energy ${\ensuremath{\Sigma}}_{\mathbf{k}}$. This external self-energy describes nonlocal dynamical correlations induced by the short-ranged collective spin density wave--like antiferromagnetic spin (or the charge density wave--like charge) fluctuations. At high enough temperatures these fluctuations can be viewed as a quenched Gaussian random field with a finite correlation length. This generalized $\mathrm{DMFT}+{\ensuremath{\Sigma}}_{\mathbf{k}}$ approach is used for the numerical solution of the weakly doped one-band Hubbard model with repulsive Coulomb interaction on a square lattice with the nearest and the next nearest neighbor hopping. The effective single impurity problem in this generalized $\mathrm{DMFT}+{\ensuremath{\Sigma}}_{\mathbf{k}}$ is solved by the numerical renormalization group. Both types of the strongly correlated metals, namely: (i) The doped Mott insulator and (ii) the case of the bandwidth $W\ensuremath{\lesssim}U$ (UUU---value of the local Coulomb interaction) are considered. The densities of states, the spectral functions, and the angle resolved photoemission spectra calculated within the $\mathrm{DMFT}+{\ensuremath{\Sigma}}_{\mathbf{k}}$ show a pseudogap formation near the Fermi level of the quasiparticle band.
High-temperature superconductivity emerges upon doping a state of matter that is insulating because of interactions. A widely studied model considers one orbital per CuO2{\mathrm{CuO}}_{2}CuO2​ unit cell on a square lattice with a strong intraorbital repulsion that leads to a so-called Mott-Hubbard insulator. Here we solve a model that takes into account, within each unit cell, two oxygen orbitals where there is no electron-electron repulsion and a copper orbital with strong electron-electron repulsion. The insulating phase is a so-called charge-transfer insulator, not a Mott-Hubbard insulator. Using cluster dynamical mean-field theory with continuous-time quantum Monte Carlo as an impurity solver and 12 atoms per cluster, we report the normal and superconducting phase diagram of this model as a function of doping, interaction strength, and temperature. As expected, the three-orbital model is consistent with the experimental observation that doped holes are located predominantly on oxygens, a result that goes beyond the one-orbital model. Nevertheless, the phase boundary between pseudogap and correlated metal, the Widom line, and the origin of the pairing energy (kinetic vs potential) are similar to the one-orbital model, demonstrating that these are emergent phenomena characteristic of doped Mott insulators, independently of many microscopic details. Broader implications are discussed.