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Journal of Experimental and Theoretical Physics

Effect of hole doping on the electronic structure and the Fermi surface in the Hubbard model within norm-conserving cluster pertubation theory

Sergey V. Nikolaev, Sergei G. Ovchinnikov

Published Jan 1, 2012• 12 citations
Publisher

Abstract

The concentration dependences of the band structure, spectral weight, density of states, and Fermi surface in the paramagnetic state are studied in the Hubbard model within cluster pertubation theory with 2 × 2 clusters. Representation of the Hubbard X operators makes it possible to control conservation of the spectral weight in constructing cluster perturbation theory. The calculated value of the ground-state energy is in good agreement with the results obtained using nonperturbative methods such as the quantum Monte Carlo method, exact diagonalization of a 4 × 4 cluster, and the variational Monte Carlo method. It is shown that in the case of hole doping, the states in the band gap (in-gap states) lie near the top of the lower Hubbard band for large values of U and near the bottom of the upper band for small U . The concentration dependence of the Fermi surface strongly depends on hopping to second ( t ′) and third ( t ″) neighbors. For parameter values typical of HTSC cuprates, the existence of three concentration regions with different Fermi surfaces is demonstrated. It is shown that broadening of the spectral electron density with an energy resolution typical of contemporary ARPES leads to a pattern of arcs with a length depending on the concentration. Only an order-of-magnitude decrease in the linewidth makes it possible to obtain the true Fermi surface from the spectral density. The kinks associated with strong electron correlations are detected in the dispersion relation below the Fermi level.

DOI
10.1134/s1063776111150143

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The concentration dependences of the band structure, spectral weight, density of states, and Fermi surface in the paramagnetic state are studied in the Hubbard model within cluster pertubation theory with 2 × 2 clusters. Representation of the Hubbard X operators makes it possible to control conservation of the spectral weight in constructing cluster perturbation theory. The calculated value of the ground-state energy is in good agreement with the results obtained using nonperturbative methods such as the quantum Monte Carlo method, exact diagonalization of a 4 × 4 cluster, and the variational Monte Carlo method. It is shown that in the case of hole doping, the states in the band gap (in-gap states) lie near the top of the lower Hubbard band for large values of U and near the bottom of the upper band for small U . The concentration dependence of the Fermi surface strongly depends on hopping to second ( t ′) and third ( t ″) neighbors. For parameter values typical of HTSC cuprates, the existence of three concentration regions with different Fermi surfaces is demonstrated. It is shown that broadening of the spectral electron density with an energy resolution typical of contemporary ARPES leads to a pattern of arcs with a length depending on the concentration. Only an order-of-magnitude decrease in the linewidth makes it possible to obtain the true Fermi surface from the spectral density. The kinks associated with strong electron correlations are detected in the dispersion relation below the Fermi level.
Abstract Using the strong-coupling diagram technique, low-temperature spectral properties of the two-dimensional fermionic Hubbard model are considered for strong and moderate Hubbard repulsions U . The electron hopping to the nearest, second and third neighbors is taken into account with hopping constants t , t ′ = − 0.3 t and t ″ = 0.2 t , respectively. The nonzero values of t ′ and t ″ lead to strong asymmetry in magnetic properties with respect to the hole and electron doping—for U = 8 t strong antiferromagnetic correlations are retained up to the electron concentration n ¯ ≈ 1.25 , while they are destroyed completely at n ¯ ≈ 0.87 . When the temperature is decreased to T ≲ 0.1 t , in a wide range of electron concentrations there appear narrow and intensive peaks at the Fermi level (FL) in densities of states. For U ≲ 6 t the peaks are seen even at half-filling, while for larger U they arise as the FL leaves the Mott gap. The peaks are connected with a narrow band emerging at low temperatures. We identify states forming the band with spin-polaron excitations—bound states of correlated electrons and mobile spin excitations. Obtained low-temperature spectral functions are used for interpreting the peak-dip-hump structure observed in the photoemission of Nd 2− x Ce x CuO 4 . In the case of hole doping, the calculated Fermi contour contains arcs near nodal points with pseudogaps near antinodal points, while for electron doping the spectral intensity is suppressed at hot spots, in agreement with experimental observations in cuprate perovskites.
We study the electronic structure of the doped paramagnetic insulator by finite temperature Quantum Monte-Carlo simulations for the 2D Hubbard model. Throughout we use the moderately high temperature T=0.33t, where the spin correlation length has dropped to < 1.5 lattice spacings, and study the evolution of the band structure with hole doping. The effect of doping can be best described as a rigid shift of the chemical potential into the lower Hubbard band, accompanied by some transfer of spectral weight. For hole dopings <20% the Luttinger theorem is violated, and the Fermi surface volume, inferred from the Fermi level crossings of the `quasiparticle band', shows a similar topology and doping dependence as predicted by the Hubbard I and related approximations.
The electronic structure with the spectral line broadening corresponding to the angle-resolved photoemission spectroscopy resolution has been calculated for the Hubbard model, t–J and t–J* models within the norm-conserving cluster perturbation theory. The electronic dispersion anomalies similar to the high-energy kinks observed in the angle-resolved photoemission spectroscopy experiments are obtained at the energy scale of order of the hopping integral t. The doping dependence of the high-energy anomalies for different Coulomb repulsion values is discussed. The influence of the threesite correlated hopping on the results is analyzed.
The self-energy of the hole-doped two-dimensional (2D) Hubbard model is calculated to second order in the interaction U and the ensuing renormalization of the spectral properties and of the Fermi surface is discussed. In uncorrelated systems the square-shaped Fermi surface separates the Fermi surface closed around the \ensuremath{\Gamma} point (with more holes than particles) from the Fermi surface closed around the Z point (with more particles than holes). In a correlated system a topological change from a Fermi surface centered around the \ensuremath{\Gamma} point to a Fermi surface closed around a Z point is induced, either by increasing the interaction or by diminishing the concentration of holes. The shape of the renormalized spectral function Ap{\mathit{A}}_{\mathbf{p}}Ap​(\ensuremath{\omega}) is momentum dependent. Using Ap{\mathit{A}}_{\mathbf{p}}Ap​(\ensuremath{\omega}) we evaluate dispersion of single-particle excitations. At low energies the band of quasiparticles with reduced bandwidth is clearly seen. At high energies and far away from the Fermi surface the spectra acquire an additional peak that describes excitations in the Hubbard band. The dispersion in Hubbard bands is weaker along the \ensuremath{\Gamma}-Z, than \ensuremath{\Gamma}-X or X-Z direction. The density of states of a correlated system, as given by the perturbation theory, remains logarithmically singular but the singular weight is reduced with respect to the uncorrelated one. In addition, the correlations transfer the spectral weight out of the low-energy region, where only a narrow Kondo-like structure seems to remain. The spectral properties of the 2D Hubbard model obtained by the truncated perturbation expansion resemble in many ways the recent experimental data on metallic cuprates.
We calculate the single-particle excitation spectrum of holes in the Emery model thereby extending and improving previous calculations. The system is considered at half filling (nh{\mathit{n}}_{\mathit{h}}nh​=1, one hole per CuO2{\mathrm{CuO}}_{2}CuO2​ unit) and for hole doping, where the on-site hole-hole repulsions are kept finite. A paramagnetic form of the ground state is used. For the determination of the retarded Green's functions of copper and oxygen holes, the projection technique is applied solving the resulting equations of motions self-consistently. At half filling, the excitation spectrum exhibits a charge-transfer gap bounded by Zhang-Rice singlet states and the upper Hubbard band. Upon hole doping the flat singlet band crosses the Fermi level giving rise to a large Fermi surface at a hole concentration of nh{\mathit{n}}_{\mathit{h}}nh​=1.25. Moreover, spectral weight is shifted from the upper Hubbard band to the states near the Fermi energy. The calculated spectral densities, the singlet dispersion for the doped system, and the transfer of spectral weight are in good quantitative agreement with exact diagonalization results for 2\ifmmode\times\else\texttimes\fi{}2 CuO2{\mathrm{CuO}}_{2}CuO2​ cluster.