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Physical review. B, Condensed matter

Doping dependence of the susceptibility in the two-dimensional Hubbard model close to half-filling

Thilo Kopp, Frédéric Mila

Published Nov 1, 1994• 2 citations
Publisher

Abstract

We use a theory developed in a previous paper [T. Kopp and F. Mila, Phys. Rev. B 43, 12 980 (1991)] to interpret recent Monte Carlo data relative to the doping dependence of the zero-temperature susceptibility of the Hubbard model on a square lattice. According to this theory, the susceptibility does not decrease, like the density of states, but increases upon doping, the essential reason being that the hopping processes that contribute to the susceptibility are suppressed close to half-filling because the wave functions on different sublattices have a vanishing overlap in that limit. We show that, for U/t=4, this theory is in very good agreement with recent Monte Carlo data.

DOI
10.1103/physrevb.50.13017

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We use a theory developed in a previous paper [T. Kopp and F. Mila, Phys. Rev. B 43, 12 980 (1991)] to interpret recent Monte Carlo data relative to the doping dependence of the zero-temperature susceptibility of the Hubbard model on a square lattice. According to this theory, the susceptibility does not decrease, like the density of states, but increases upon doping, the essential reason being that the hopping processes that contribute to the susceptibility are suppressed close to half-filling because the wave functions on different sublattices have a vanishing overlap in that limit. We show that, for U/t=4, this theory is in very good agreement with recent Monte Carlo data.
Using quantum Monte Carlo techniques we study the magnetic susceptibility of the Hubbard model on a two-dimensional square lattice for values of the coupling U/t ranging from 4 to 20, and as a function of temperature and doping. For U/t=4 the magnetic susceptibility has a maximum at half filling and decreases with doping, in qualitative agreement with recent random-phase-approximation calculations. However, for U/t=10 the susceptibility increases with hole doping near half filling resembling the experimental results obtained for ${\mathrm{La}}_{2\mathrm{\ensuremath{-}}\mathit{x}}$Srx{\mathrm{Sr}}_{\mathit{x}}Srx​CuO4{\mathrm{CuO}}_{4}CuO4​. At low electronic density the temperature dependence of the susceptibility is compatible with that of a Fermi liquid.
Using the quantum Monte Carlo simulation technique for the lattice fermion systems, we study the charge susceptibility of the two-dimensional Hubbard near the half-filled band. Lattice sizes up to 6×6 and inverse temperatures up to 6 t ( t : hopping parameter) are studied. We find that the behavior of the charge susceptibility is strongly dependent on the electron concentration at low temperature: the charge susceptibility is suppressed at the half-filled band, while it is considerably enhanced in non-half-filled band cases by the electron correlation. The above behavior of the charge susceptibility is quite similar to the recent Bethe-Ansatz result for the one-dimensional Hubbard model.
The observed magnetic spin susceptibility of high-temperature superconductors such as ${\mathrm{La}}_{2\mathrm{\ensuremath{-}}\mathit{x}}$Srx{\mathrm{Sr}}_{\mathit{x}}Srx​CuO4{\mathrm{CuO}}_{4}CuO4​ increases when x increases from zero, i.e., as one dopes away from half-filling. Recent Monte Carlo simulations of A. Moreo [Phys. Rev. B 48, 3380 (1993)] suggest that this behavior can be reproduced by the two-dimensional Hubbard model only at large coupling, namely, U/t of order 10. Using longer runs, our Monte Carlo simulations show that the same behavior as for U/t=10 is obtained even in the intermediate coupling regime (U/t=4), as long as the temperature is low enough (T=t/6) that strong antiferromagnetic correlations are building up at half-filling. These results are consistent with the fact that in two dimensions, the generalized random phase approximation should fail in the parameter range where it predicts a magnetic phase transition.
We develop series expansions for the ground state properties of the Hubbard model by introducing an Ising anisotropy into the Hamiltonian. For the two-dimensional square lattice half-filled Hubbard model, the ground state energy, local moment, sublattice magnetization, uniform magnetic susceptibility, and spin stiffness are calculated as a function of U/t, where U is the Coulomb constant and t is the hopping parameter. Magnetic susceptibility data indicate a crossover around U\ensuremath{\approxeq}4 between spin density wave antiferromagnetism and Heisenberg antiferromagnetism. Comparisons with Monte Carlo simulations, random phase approximation result, and mean-field solutions are also made.
The magnetic susceptibility of the two-dimensional repulsive Hubbard model with nearest-neighbor hopping is investigated using the diagram technique developed for the case of strong correlations. In this technique, a power series in the hopping constant is used. At half-filling, the calculated zero-frequency susceptibility and the square of the site spin reproduce adequately the results of Monte Carlo simulations. Also, in agreement with numerical simulations, no evidence of ferromagnetic correlations was found in the considered range of electron concentrations $0.8\ensuremath{\lesssim}\overline{n}\ensuremath{\lesssim}1.2$ for the repulsion parameters $8\ensuremath{\mid}t\ensuremath{\mid}\ensuremath{\leqslant}U\ensuremath{\leqslant}16\ensuremath{\mid}t\ensuremath{\mid}$. However, for larger $U∕\ensuremath{\mid}t\ensuremath{\mid}$ and $\ensuremath{\mid}1\ensuremath{-}\overline{n}\ensuremath{\mid}\ensuremath{\approx}0.2$, the nearest-neighbor correlations become ferromagnetic. For $\overline{n}\ensuremath{\lesssim}0.94$ and $\overline{n}\ensuremath{\gtrsim}1.06$, the imaginary part of the real-frequency susceptibility becomes incommensurate for small frequencies. The incommensurability parameter grows with departure from half-filling and decreases with increasing frequency. This behavior of the susceptibility can explain the observed low-frequency incommensurate response observed in normal-state lanthanum cuprates.
The Hubbard model on a square lattice in the ground state is investigated. Various aspects of Mott transition at half-filling are clarified from the quantum Monte Carlo study. Critical exponents of the transition for charge and spin correlations are estimated. For the doping concentration δ, the charge susceptibility is proportional to δ -1 indicating the divergence of charge mass for δ→0, while the spin susceptibility is always finite and not singular near δ=0. Several theoretical consequences of the above results are discussed. Incommensurate peak amplitude of spin correlation scales as (δ-δ c ) -1 with δ c <0.01 in disagreement with RPA results ln (δ-δ c ). The antiferromagnetic order at the half-filling also shows strong correlation character and is not sensitive to the shape of the fermi surface, while the incommensurate peak observed away from the half-filling is sensitively suppressed by the loss of partial nesting consistently with the weak coupling picture. Comparisons with experimental indications of high- T c oxides are made.