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Phase separation and valence instabilities in cuprate superconductors

M. E. Simón, Armando A. Aligia

Published Jan 22, 1996• 0 citations
OpenAlex

Abstract

We study the Cu-O valence instability (VI) and the related phase separation (PS) driven by Cu-O nearest-neighbor repulsion $U_{pd}$, using an effective extended one-band Hubbard model ($H_{eff}$) obtained from the extended three-bandHubbard model, through an appropriate low-energy reduction. $H_{eff}$ is solved by exact diagonalization of a square cluster with 10 unit cells and also within a slave-boson mean-field theory. Its parameters depend on doping for $U_{pd}\neq 0$ or on-site O repulsion $U_p\neq 0$. The results using both techniques coincide in that there is neither VI nor PS for doping levels $x 0.6$ and increases with increasing $U_{pd}$. The PS also increases with increasing on-site Cu repulsion $U_d$.

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We study the Cu-O valence instability (VI) and the related phase separation (PS) driven by Cu-O nearest-neighbor repulsion UpdU_{pd}Upd​, using an effective extended one-band Hubbard model (HeffH_{eff}Heff​) obtained from the extended three-bandHubbard model, through an appropriate low-energy reduction. HeffH_{eff}Heff​ is solved by exact diagonalization of a square cluster with 10 unit cells and also within a slave-boson mean-field theory. Its parameters depend on doping for Upd≠0U_{pd}\neq 0Upd​=0 or on-site O repulsion Up≠0U_p\neq 0Up​=0. The results using both techniques coincide in that there is neither VI nor PS for doping levels x0.6x 0.6x0.6 and increases with increasing UpdU_{pd}Upd​. The PS also increases with increasing on-site Cu repulsion UdU_dUd​.
Having cuprate superconductors in mind, we study the effect of intersite repulsion on antiferromagnetism (AF) and superconductivity (SC) in an extended Hubbard model on a square lattice with a diagonal transfer t′, using a variational Monte Carlo method. In the trial wave function, essential factors for Mott physics and band renormalization are included. It is found by introducing small intersite repulsion that the SC dome shrinks but AF is almost unchanged for U/t=10 (likely for cuprates). Meanwhile, instable range of doping rate (δ) toward phase separation becomes narrower. This instable range of δ almost coincides with the range of a finite AF gap, especially in good coincidence for t′/t=0.
We study the square-lattice extended Hubbard model with on-site UUU and nearest-neighbor VVV interactions by exact diagonalization. We show that nonequilibrium quench dynamics can help determine the equilibrium phase transition boundaries, which agree with the calculations of the fidelity metric, dynamical structure factor, and correlation function. At half filling, the phase diagrams in the strong-coupling regime include spin density wave and ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$-wave superconductivity at large positive UUU, charge density wave (extended s∗{s}^{*}s∗-wave superconductivity) at large positive (negative) VVV, and sss-wave superconductivity at large negative UUU with vanishing VVV. The energies of different particle sectors also help determine the phase separation region. With carrier doping, charge fluctuation results in a strong competition between different orders, making it more difficult to identify the leading instability on finite-size clusters. Nevertheless, the more exotic ppp-wave superconducting pairing is found to be enhanced when the system is heavily overdoped by 37.537.5%--50%37.5 holes, especially in the interaction parameter range relevant to the cuprate superconductors.
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We study the Cu and O spectral density of states and the optical conductivity of CuO2{}_{2}2​ planes using an effective generalized one-band Hubbard model derived from the extended three-band Hubbard model. We solve exactly a square cluster of 10 unit cells and average the results over all possible boundary conditions, which leads to smooth functions of frequency. Upon doping, the Fermi energy jumps to Zhang-Rice states which are connected to the rest of the valence band (in contrast to an isolated band in the middle of the gap). The transfer of spectral weight depends on the parameters of the original three-band model not only through the one-band effective parameters but also through the relevant matrix elements. We discuss the evolution of the gap upon doping. The optical conductivity of the doped system shows a mid-infrared peak due to intraband transitions, a pseudogap, and a high-frequency part related to interband transitions. Its shape and integrated weight up to a given frequency (including the Drude weight) agree qualitatively with experiments in the cuprates for low to moderate doping levels, but significant deviations exist for doping x>0.3x>0.3x>0.3.
Inhomogeneities on various length scales suggesting phase separation seem to be a generic feature of hole-doped high-temperature superconducting cuprates. Also firmly established is the d-wave symmetry of the superconducting state. The interplay of superconductivity and phase separation has been noted in previous mean-field studies of correlated electron models. To further explore this issue in a more rigorous approach we have conducted quantum Monte Carlo calculations of a two-dimensional Hubbard model with nearest-neighbor attractive interaction. For a vanishing on-site repulsion, the result agrees with that of Micnas, Ranninger, and Robaszkiewicz [Phys. Rev. B 39, 11 653 (1989)], and indicates that for a given strength of the attractive interaction, homogeneous d-wave superconducting phase can exist only above a critical doping concentration, below which phase separation occurs. A finite on-site repulsion modifies the phase separation behavior. A stronger d-wave pairing correlation is seen in the inhomogeneous phase compared to the homogeneous phase.
We study an extended Hubbard model with on-site repulsion and nearest-neighbors attraction which tries to mimic some of the experimental features of doped cuprates in the superconducting state. We draw and discuss the phase diagram as a function of the effective interactions among electrons for a wide range of doping concentrations. We locate the region which is relevant for the cuprates setting some constraints on the parameters which may be used in this kind of effective model. We also study the effects of temperature and orthorombicity on the symmetry and magnitude of the gap function, and map the model onto a simpler linearized Hamiltonian, which produces similar phase diagrams.