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Physical review. B, Condensed matter

Role of electron-electron correlation in the valence states of YBa2Cu3O7: Low-energy excitations and Fermi surface

Stefano Monastra, F. Manghi, Claudia Draxl

Published Jun 21, 2001• 8 citations
Publisher

Abstract

We have studied the role of on-site correlation in the low-energy excitations of ${\mathrm{YBa}}_{2}{\mathrm{Cu}}_{3}{\mathrm{O}}_{7}$ in the normal state, calculating self-energies and spectral functions according to the three-body-scattering approach. The method allows to include all the details of realistic ab initio band-structure calculations and to augment them with the inclusion of electron-electron correlations, getting quasiparticle energies for one-particle removal. It is found that correlation effects modify the energy dispersion of hole quasiparticle states, both in the high and low binding energy region, and strongly modify the Fermi surface topology.

DOI
10.1103/physrevb.64.020507

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We have studied the role of on-site correlation in the low-energy excitations of YBa2Cu3O7{\mathrm{YBa}}_{2}{\mathrm{Cu}}_{3}{\mathrm{O}}_{7}YBa2​Cu3​O7​ in the normal state, calculating self-energies and spectral functions according to the three-body-scattering approach. The method allows to include all the details of realistic ab initio band-structure calculations and to augment them with the inclusion of electron-electron correlations, getting quasiparticle energies for one-particle removal. It is found that correlation effects modify the energy dispersion of hole quasiparticle states, both in the high and low binding energy region, and strongly modify the Fermi surface topology.
Single-particle excitation spectra of the two-dimensional Hubbard model on the square lattice near half filling and at zero temperature are investigated on the basis of the self-consistent projection operator method. The method guarantees a high accuracy of the spectra with high energy and high momentum resolutions. It takes into account long-range intersite correlations as well as the strong on-site correlations. Effects of nonlocal excitations are clarified by comparing the results with those of the single-site approximation. The calculated spectra verify the quantum Monte-Carlo results for finite temperatures. The spectra at the Fermi level yield a hole-like Fermi surface in the underdoped region and an electron-like Fermi surface in the overdoped region. From a numerical analysis of the momentum dependent effective mass and self-energy, it is concluded that a marginal Fermi-liquid like state persists even at finite doping concentrations in the strongly correlated region because a van Hove singularity is pinned to the Fermi surface. It is also found that a kink structure appears in the quasiparticle energy band in the same region. The kink is shown to be caused by a mixing between the quasiparticle band and an excitation band with strong short-range antiferromagnetic correlations. These results suggest an explanation for some of the unusual properties of the normal state in high-TcT_{\rm c}Tc​ cuprates.
New insights into the strongly correlated Fermi liquid state of the SU(N) infinite-U Hubbard and t-J models are presented in connection to the metallic state of unbroken symmetry of the copper oxide planes. The nature of single particle and collective excitations is analyzed and the Landau Fermi Liquid parameters are derived. The one-particle spectral function in the Hubbard valence band is obtained with both Hubbard and Gutzwiller-like features. A simple interpretation of the large incoherent background is given in terms of a superposition of quasiparticles and a collective mode describing the propagation of a bare hole in a large U system. The spin exchange interactions produce very low lying collective modes describing the propagation of staggered spin chirality which soften at incommensurate wavevectors. The quasiparticles are strongly scattered by the low lying chirality fluctuations resulting in deviations from canonical Fermi liquid behavior at low energy scales. Of the same origin, the quasiparticle self energy is found to be strongly k-dependent. It leads to corrections to the dispersion and enhancement of the quasiparticle lifetime in the hole-like region of the interacting Fermi surface. The combined effects are sufficient to produce a sign change in the Hall coefficient evaluated for parameters relevant to the copper oxide planes. We show that these models also exhibit a zero temperature fluctuation driven transition from Fermi liquid to non Fermi liquid phase without the onset of magnetic ordering below a critical doping δc=1/4N, whereby providing a microscopic mechanism for the destruction of the Fermi liquid coherence by strong longitudinal gauge fluctuations which represent the effects of the infinite-U constraint.
The theoretical investigation of spectral functions and pseudogap in systems with strongly correlated electrons is discussed, with the emphasis on the single-band t-J model as relevant for superconducting cuprates. The evidence for the pseudogap features from numerical studies of the model is presented. One of the promising methods to study spectral functions is the method of equations of motion. The latter can deal systematically with the local constraints and projected fermion operators inherent for strongly correlated electrons. In the evaluation of the self energy the decoupling of spin and single-particle fluctuations is performed. In an undoped antiferromagnet the method reproduces the selfconsistent Born approximation (SCBA). For finite doping the approximation evolves into a paramagnon contribution which retains large incoherent contribution in the hole part. On the other hand, the contribution of longer-range spin fluctuations is essential for the emergence of the pseudogap. The latter shows up at low doping in the effective truncation of the large Fermi surface, reduced electron density of states and at the same time reduced quasiparticle density of states at the Fermi level.
Using a new method for the solution of the fluctuation exchange approximation equations, which allows the determination of the self-energy ${\ensuremath{\Sigma}}_{\mathrm{k}}(\ensuremath{\omega})$ of the 2D one-band Hubbard model on the real frequency axis, we calculate the doping dependence of the quasiparticle excitations of high-Tc{T}_{c}Tc​ superconductors. We obtain new results for the shadows of the Fermi surface, their dependence on the deformation of the quasiparticle dispersion, an anomalous $\ensuremath{\omega}$ dependence of $\mathrm{Im}{\ensuremath{\Sigma}}_{\mathrm{k}}(\ensuremath{\omega})$, and a related violation of the Luttinger theorem. This sheds new light on the influence of short range magnetic order on the low energy excitations and its significance for photoemission experiments.
The two-dimensional Hubbard model is studied within the composite operator method (COM) with the self-energy computed in the self-consistent Born approximation (SCBA). The COM describes interacting electrons in terms of the new elementary excitations that appear in the system owing to strong correlations; residual interactions among these excitations are treated within the SCBA. On decreasing the doping (from the overdoped to underdoped region), anomalous features develop in the spectral function $A(\mathbf{k},\ensuremath{\omega})$, the Fermi surface, the momentum distribution function n(k)n(\mathbf{k})n(k), the dispersion, and the density of states $N(\ensuremath{\omega})$ in the intermediate-coupling regime (U=8)(U=8)(U=8) at low temperatures (T=0.01−−0.02)(T=0.01--0.02)(T=0.01−−0.02). At high doping (n=0.7)(n=0.7)(n=0.7), the system resembles an ordinary weakly interacting metal. At low doping (n=0.92)(n=0.92)(n=0.92), a pseudogap opens, hot and cold spots appear, and non-Fermi-liquid features develop. This behavior, together with the presence of kinks in the calculated electronic dispersion, is in agreement with angle-resolved photoemission spectroscopy data for high-Tc{T}_{c}Tc​ cuprates superconductors.
Anomalous properties of the normal state of a strongly correlated electron system described by an attractive extended Hubbard model are investigated. The equations of motion of the Green’s functions are calculated with the two-pole approximation which gives rise to quasiparticle renormalized bands. The two-pole approximation leads to a set of correlation functions. In particular, the antiferromagnetic correlation function plays an important role as a source of anomalies in the normal state of the model. The uniform static magnetic susceptibility as a function of occupation n T and temperature is calculated. At low temperatures, the susceptibility presents a peak for n T ≃ 0.80. The results suggest that it is the onset of short-range antiferromagnetic correlations, which could be a mechanism for the pseudogap. The Fermi surface, defined by the spectral function , is presented for different dopings. It has been observed that above n T ≃ 0.80 the ordinary Fermi surface evolves to a hole pocket with pseudogaps near the antinodal points (0,π) and (π,0).