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arXiv:cond-mat/9701083 · Physical review. B, Condensed matter

Hole-doping evolution of the quasiparticle band in models of strongly correlated electrons for the high- Tc cuprates

Daniel Duffy, Alexander Nazarenko, Stephan Haas, Adriana Moreo, José A. Riera, Elbio R. Dagotto

Published Sep 1, 1997• 40 citations
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Abstract

Quantum Monte Carlo (QMC) and maximum-entropy techniques are used to study the spectral function $A(\mathbf{p},\ensuremath{\omega})$ of the one-band Hubbard model with strong coupling including a next-nearest-neighbor electronic hopping with amplitude ${t}^{\ensuremath{'}}/t=\ensuremath{-}0.35$. These values of parameters are chosen to improve the comparison of the Hubbard model with angle-resolved photoemission (ARPES) data for ${\mathrm{Sr}}_{2}{\mathrm{CuO}}_{2}{\mathrm{Cl}}_{2}$. A narrow quasiparticle (qp) band is observed in the QMC analysis at the temperature of the simulation $T=t/3$, both at and away from half-filling. Such a narrow band produces a large accumulation of weight in the density of states at the top of the valence band. As the electronic density $〈n〉$ decreases further away from half-filling, the chemical potential travels through this energy window with a large number of states, and by $〈n〉\ensuremath{\sim}0.70$ it has crossed it entirely. The region near momentum $(0,\ensuremath{\pi})$ and $(\ensuremath{\pi},0)$ in the spectral function is more sensitive to doping than momenta along the diagonal from $(0,0)$ to $(\ensuremath{\pi},\ensuremath{\pi})$. The evolution with hole density of the quasiparticle dispersion contains some of the features observed in recent ARPES data in the underdoped regime. For sufficiently large hole densities the ``flat'' bands at $(\ensuremath{\pi},0)$ cross the Fermi energy, a prediction that could be tested with ARPES techniques applied to overdoped cuprates. The population of the qp band introduces a hidden density in the system which produces interesting consequences when the quasiparticles are assumed to interact through antiferromagnetic fluctuations and studied with the BCS gap-equation formalism. In particular, a region of extended $s$-wave character is found to compete with the $d$ wave in the overdoped regime, i.e., when the chemical potential has almost entirely crossed the qp band as $〈n〉$ is reduced. The present study also shows that previous ``real-space'' pairing theories for the cuprates, such as the antiferromagnetic Van Hove scenario, originally constructed based on information gathered at half-filling, do not change their predictions if hole dispersions resembling noninteracting electrons with renormalized parameters are used.

DOI
10.1103/physrevb.56.5597

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Quantum Monte Carlo (QMC) and maximum-entropy techniques are used to study the spectral function A(p,\ensuremathω)A(\mathbf{p},\ensuremath{\omega})A(p,\ensuremathω) of the one-band Hubbard model with strong coupling including a next-nearest-neighbor electronic hopping with amplitude t\ensuremath′/t=\ensuremath−0.35{t}^{\ensuremath{'}}/t=\ensuremath{-}0.35t\ensuremath′/t=\ensuremath−0.35. These values of parameters are chosen to improve the comparison of the Hubbard model with angle-resolved photoemission (ARPES) data for Sr2CuO2Cl2{\mathrm{Sr}}_{2}{\mathrm{CuO}}_{2}{\mathrm{Cl}}_{2}Sr2​CuO2​Cl2​. A narrow quasiparticle (qp) band is observed in the QMC analysis at the temperature of the simulation T=t/3T=t/3T=t/3, both at and away from half-filling. Such a narrow band produces a large accumulation of weight in the density of states at the top of the valence band. As the electronic density 〈n〉〈n〉〈n〉 decreases further away from half-filling, the chemical potential travels through this energy window with a large number of states, and by 〈n〉\ensuremath∼0.70〈n〉\ensuremath{\sim}0.70〈n〉\ensuremath∼0.70 it has crossed it entirely. The region near momentum (0,\ensuremathπ)(0,\ensuremath{\pi})(0,\ensuremathπ) and (\ensuremathπ,0)(\ensuremath{\pi},0)(\ensuremathπ,0) in the spectral function is more sensitive to doping than momenta along the diagonal from (0,0)(0,0)(0,0) to (\ensuremathπ,\ensuremathπ)(\ensuremath{\pi},\ensuremath{\pi})(\ensuremathπ,\ensuremathπ). The evolution with hole density of the quasiparticle dispersion contains some of the features observed in recent ARPES data in the underdoped regime. For sufficiently large hole densities the flat'' bands at $(\ensuremath{\pi},0)$ cross the Fermi energy, a prediction that could be tested with ARPES techniques applied to overdoped cuprates. The population of the qp band introduces a hidden density in the system which produces interesting consequences when the quasiparticles are assumed to interact through antiferromagnetic fluctuations and studied with the BCS gap-equation formalism. In particular, a region of extended $s$-wave character is found to compete with the $d$ wave in the overdoped regime, i.e., when the chemical potential has almost entirely crossed the qp band as $〈n〉$ is reduced. The present study also shows that previous real-space'' pairing theories for the cuprates, such as the antiferromagnetic Van Hove scenario, originally constructed based on information gathered at half-filling, do not change their predictions if hole dispersions resembling noninteracting electrons with renormalized parameters are used.
Abstract How a Mott insulator develops into a weakly coupled metal upon doping is a central question to understanding various emergent correlated phenomena. To analyze this evolution and its connection to the high-Tc cuprates, we study the single-particle spectrum for the doped Hubbard model using cluster perturbation theory on superclusters. Starting from extremely low doping, we identify a heavily renormalized quasiparticle dispersion that immediately develops across the Fermi level, and a weakening polaronic side band at higher binding energy. The quasiparticle spectral weight roughly grows at twice the rate of doping in the low doping regime, but this rate is halved at optimal doping. In the heavily doped regime, we find both strong electron-hole asymmetry and a persistent presence of Mott spectral features. Finally, we discuss the applicability of the single-band Hubbard model to describe the evolution of nodal spectra measured by angle-resolved photoemission spectroscopy (ARPES) on the single-layer cuprate La2−xSrxCuO4 (0 ≤ x ≤ 0.15). This work benchmarks the predictive power of the Hubbard model for electronic properties of high-Tc cuprates.
The spectral weight A(p,\ensuremath{\omega}) of the two-dimensional t-J and Hubbard models has been calculated using exact diagonalization and quantum Monte Carlo techniques, at several densities 0.5\ensuremath{\le}〈n〉\ensuremath{\le}1.0. The photoemission (\ensuremath{\omega}0) region contains two dominant distinct features, namely a low-energy quasiparticle peak with bandwidth of order J, and a broad valence band peak at energies of order t. This behavior persists away from half-filling, as long as the antiferromagnetic correlations are robust. The results give support to theories of the copper oxide materials based on the behavior of holes in antiferromagnets, and they also provide theoretical guidance for the interpretation of experimental photoemission data for the cuprates.
Dynamic properties of the three-dimensional single-band Hubbard model are studied using quantum Monte Carlo combined with the maximum entropy technique. At half-filling, there is a clear gap in the density of states and well-defined quasiparticle peaks at the top (bottom) of the lower (upper) Hubbard band. We find an antiferromagnetically induced weight above the naive Fermi momentum. Upon hole doping, the chemical potential \ensuremath{\mu} moves to the top of the lower band where a robust peak is observed. Results are compared with spin-density-wave mean-field and self-consistent Born approximation results, and also with the infinite-dimensional (D=\ensuremath{\infty}) Hubbard model, and experimental photoemission for three-dimensional transition-metal oxides. \textcopyright{} 1996 The American Physical Society.
Quasiparticle bands of the two-dimensional Hubbard model are calculated using the Roth two-pole approximation to the one-particle Green's function. Excellent agreement is obtained with recent Monte Carlo calculations, including an anomalous volume of the Fermi surface near half-filling, which can possibly be explained in terms of a breakdown of Fermi liquid theory. The calculated bands are very flat around the (\ensuremath{\pi},0) points of the Brillouin zone in agreement with photoemission measurements of cuprate superconductors. With doping there is a shift in spectral weight from the upper band to the lower band. The Roth method is extended to deal with superconductivity within a four-pole approximation allowing electron-hole mixing. It is shown that triplet p-wave pairing never occurs. A self-consistent solution with singlet ${\mathit{d}}_{{\mathit{x}}^{2}\mathrm{\ensuremath{-}}{\mathit{y}}^{2}}$-wave pairing is found and optimal doping occurs when the van Hove singularity, corresponding to the flat band part, lies at the Fermi level. Nearest-neighbor antiferromagnetic correlations play an important role in flattening the bands near the Fermi level and in favoring superconductivity. However, the mechanism for superconductivity is a local one, in contrast to spin-fluctuation exchange models. For reasonable values of the hopping parameter the transition temperature Tc{\mathit{T}}_{\mathit{c}}Tc​ is in the range 10--100 K. The optimum doping ${\mathrm{\ensuremath{\delta}}}_{\mathit{c}}$ lies between 0.14 and 0.25, depending on the ratio U/t. The gap equation has a BCS-like form and 2${\mathrm{\ensuremath{\Delta}}}_{\mathrm{max}}$/kTc{\mathit{kT}}_{\mathit{c}}kTc​\ensuremath{\simeq}4.
Literature addressing the existence of ``hole pockets'' in experiments for the high-Tc{\mathrm{T}}_{\mathrm{c}}Tc​ cuprates and in theoretical analysis of electronic models of correlated electrons is reviewed. It is argued that the issue is not conclusively resolved, both in theory and experiments. The apparently large Fermi surface observed in numerical studies of the doped Hubbard and t-J models suggests the presence of 1-x carriers (with x the concentration of holes). However, this is in contradiction with results obtained in similar calculations for the Drude weight which scales with x at low doping. To address such a paradox, dressed operators are here used. Their spectral decomposition A(k,\ensuremath{\omega}) is analyzed specially using the t-J model on ladders, but considering also chains and two-dimensional (2D) clusters. The results are contrasted against those obtained with the standard bare operators. It is concluded that substantial changes in the spectral weight can occur by replacing the bare hole creation operator by its dressed version. Apparently large Fermi surfaces can turn into small ones by working with quasiparticle (qp) operators that represent accurately the state of one hole. Thus, large Fermi surfaces in angle-resolved photoemission (ARPES), obtained by the sudden removal of an electron, may not be in contradiction with a visualization of the normal state of lightly doped antiferromagnets as composed of a gas of spin polarons with energies approximately obtained from the rigid band doping of the half-filled dispersion. The coexistence of a large Fermi surface in ARPES with, e.g., a holelike Hall coefficient seems possible in systems with strong correlations. In this paper the expression ``hole pocket'' is used as representing a large accumulation of spectral weight centered at k=(\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2,\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2) generated by antiferromagnetic correlations in 2D clusters, or in analogous positions for ladders and chains. The subtle issue of whether such hole pockets represent a true small Fermi surface or just large incoherent weight cannot be addressed with finite resolution techniques such as angle-resolved photoemission and numerical studies of electronic models. They only provide information about the location of the dominant weight in A(k,\ensuremath{\omega}). The ideas discussed here are very general and they can be applied to a variety of problems where quasiparticles are strongly dressed by low energy excitations of the medium in which they are immersed.
An exact diagonalization technique on small lattices is used to calculate the single-particle spectral function A(k,\ensuremath{\omega}) for one- and three-band Hubbard models at various parameter values and doping rates, thereby examining the low-energy electronic structure (or in-gap state) of the doped CuO2{\mathrm{CuO}}_{2}CuO2​ plane in high-Tc{\mathit{T}}_{\mathit{c}}Tc​ superconducting cuprates. It is illustrated that, by carrier doping, the dispersive state of the charge excitation gap at half filling undergoes a strongly momentum-dependent spectral-weight transfer, and evolves into the new state with a free-electron-like dispersion that forms the in-gap state characteristic of a large Fermi surface consistent with Luttinger's sum rule. The quasiparticlelike band narrowing observed is shown to depend sensitively on the parameter values and doping rate.