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arXiv:cond-mat/0406041 · Physical Review B

Asymmetry of the electronic states in hole- and electron-doped cuprates: Exact diagonalization study of the t-t′-t″-J model

Takami Tohyama

Published Nov 1, 2004• 114 citations
arXivHTMLPDF

Abstract

We systematically examine the asymmetry of the electronic states in the hole- and electron-doped cuprates by using a $t\text{\ensuremath{-}}J$ model with the second-neighbor hopping ${t}^{\ensuremath{'}}$ and third one ${t}^{\ensuremath{''}}$ (the $t\text{\ensuremath{-}}{t}^{\ensuremath{'}}\text{\ensuremath{-}}{t}^{\ensuremath{''}}\text{\ensuremath{-}}J$ model). Numerically exact diagonalization method is employed for a 20-site square lattice. We impose twisted boundary conditions (BC) instead of standard periodic BC. For static and dynamical correlation functions, averaging procedure over the twisted BC is used to reduce the finite-size effect. We find that antiferromagnetic spin correlation remains strong in electron doping in contrast to the case of hole doping, being similar to the case of the periodic BC. This leads to a remarkable electron-hole asymmetry in the dynamical spin structure factor and two-magnon Raman scattering. By changing the twist, the single-particle spectral function is obtained for all momenta in the Brillouin zone. Examining the spectral function in detail, we find a gap opening at around the $\mathbf{k}=(\ensuremath{\pi},0)$ region for 10% doping of holes (the carrier concentration $x=0.1$), leading to a Fermi arc that is consistent with experiments. In electron doping, however, a gap opens at around $\mathbf{k}=(\ensuremath{\pi}∕2,\ensuremath{\pi}∕2)$ and persists up to $x=0.2$, being correlated with the strength of the antiferromagnetic correlation. We find that the magnitude of the gaps is sensitive to ${t}^{\ensuremath{'}}$ and ${t}^{\ensuremath{''}}$. A pseudogap is also seen in the optical conductivity for electron doping, and its magnitude is found to be the same as that in the spectral function. We compare calculated quantities with corresponding experimental data, and discuss similarities and differences between them as well as their implications.

DOI
10.1103/physrevb.70.174517

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We systematically examine the asymmetry of the electronic states in the hole- and electron-doped cuprates by using a t\ensuremath-Jt\text{\ensuremath{-}}Jt\ensuremath-J model with the second-neighbor hopping t\ensuremath′{t}^{\ensuremath{'}}t\ensuremath′ and third one t\ensuremath′′{t}^{\ensuremath{''}}t\ensuremath′′ (the t\ensuremath-t\ensuremath′\ensuremath-t\ensuremath′′\ensuremath-Jt\text{\ensuremath{-}}{t}^{\ensuremath{'}}\text{\ensuremath{-}}{t}^{\ensuremath{''}}\text{\ensuremath{-}}Jt\ensuremath-t\ensuremath′\ensuremath-t\ensuremath′′\ensuremath-J model). Numerically exact diagonalization method is employed for a 20-site square lattice. We impose twisted boundary conditions (BC) instead of standard periodic BC. For static and dynamical correlation functions, averaging procedure over the twisted BC is used to reduce the finite-size effect. We find that antiferromagnetic spin correlation remains strong in electron doping in contrast to the case of hole doping, being similar to the case of the periodic BC. This leads to a remarkable electron-hole asymmetry in the dynamical spin structure factor and two-magnon Raman scattering. By changing the twist, the single-particle spectral function is obtained for all momenta in the Brillouin zone. Examining the spectral function in detail, we find a gap opening at around the k=(\ensuremathπ,0)\mathbf{k}=(\ensuremath{\pi},0)k=(\ensuremathπ,0) region for 10% doping of holes (the carrier concentration x=0.1x=0.1x=0.1), leading to a Fermi arc that is consistent with experiments. In electron doping, however, a gap opens at around k=(\ensuremathπ∕2,\ensuremathπ∕2)\mathbf{k}=(\ensuremath{\pi}∕2,\ensuremath{\pi}∕2)k=(\ensuremathπ∕2,\ensuremathπ∕2) and persists up to x=0.2x=0.2x=0.2, being correlated with the strength of the antiferromagnetic correlation. We find that the magnitude of the gaps is sensitive to t\ensuremath′{t}^{\ensuremath{'}}t\ensuremath′ and t\ensuremath′′{t}^{\ensuremath{''}}t\ensuremath′′. A pseudogap is also seen in the optical conductivity for electron doping, and its magnitude is found to be the same as that in the spectral function. We compare calculated quantities with corresponding experimental data, and discuss similarities and differences between them as well as their implications.
We examine the electronic states in the hole- and electron-doped cuprates by using the t-t′-t″-J model. Numerically exact diagonalization method is employed for a 20-site square lattice under twisted boundary conditions. The density of states in the underdoped region clearly shows a pseudogap behavior near the Fermi level in both hole and electron dopings. In hole doping, the edge of the pseudogap in the occupied side exhibits a large weight that comes from a flat band near k=(π,0). In contrast, the weight near the gap edge in electron doping is larger for the unoccupied side than for the occupied side.
A next-nearest-neighbor hopping t' in the t-t'-J model has a different sign between the hole- and electron-doped systems of high-Tc{\mathit{T}}_{\mathit{c}}Tc​ cuprates: t'0 for the hole-doped system and t'>0 for the electron-doped system. We show that the sign is responsible for the remarkable difference of antiferromagnetic (AF) phases between the two systems. To reveal this and clarify the role of t', we examine magnetic excitations of the t-t'-J model by employing exact diagonalization techniques for 4\ifmmode\times\else\texttimes\fi{}4 and \ensuremath{\surd}18 \ifmmode\times\else\texttimes\fi{} \ensuremath{\surd}18 lattices. In the low-doping region (two-hole case of the \ensuremath{\surd}18 \ifmmode\times\else\texttimes\fi{} \ensuremath{\surd}18 lattice), AF spin correlations are stabilized for the case of t'>0, i.e., electron-doping case, but not for the case of t'0. In the high-doping region (four-hole case of the 4\ifmmode\times\else\texttimes\fi{}4 lattice and more) magnetic excitations are mainly controlled by the geometry of the Fermi surface of the noninteracting system.
The three-band model relevant to high-temperature copper-oxide superconductors is solved using single-site dynamical mean field theory and a tight-binding parametrization of the copper and oxygen bands. For a band filling of one hole per unit cell the metal/charge-transfer-insulator phase diagram is determined. The electron spectral function, optical conductivity, and quasiparticle mass enhancement are computed as functions of electron and hole doping for parameters such that at one hole per cell the paramagnetic phase is insulating and for parameters such that at one hole per unit cell the paramagnetic phase is metallic. The optical conductivity is computed using the Peierls phase approximation for the optical matrix elements. The calculation includes the physics of ``Zhang-Rice singlets.'' The effects of antiferromagnetism on the magnitude of the gap and the relation between correlation strength and doping-induced changes in state density are determined. Three-band and one-band models are compared. The two models are found to yield quantitatively consistent results for all energies less than about 4 eV including energies in the vicinity of the charge-transfer gap. Parameters on the insulating side of the metal/charge-transfer insulator phase boundary lead to gaps which are too large and near-gap conductivities which are too small relative to data. The results place the cuprates clearly in the intermediate correlation regime, on the paramagnetic metal side of the metal/charge-transfer insulator phase boundary.
We investigate the electronic states in the antiferromagnetic (AF) phase of electron-doped cuprates by using numerically exact diagonalization technique for a $t\ensuremath{-}{t}^{\ensuremath{'}}\ensuremath{-}{t}^{\ensuremath{''}}\ensuremath{-}J$ model. When AF correlation develops with decreasing temperature, a gaplike behavior emerges in the optical conductivity. Simultaneously, the coherent motion of carriers due to the same sublattice hoppings is enhanced. We propose that the phase is characterized as an AF state with small Fermi surface around the momentum $\mathbf{k}=(\ensuremath{\pi},0)$ and $(0,\ensuremath{\pi}).$ This is a remarkable contrast to the behavior of hole-doped cuprates.
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.
Proximity to a Mott insulating phase is likely to be an important physical ingredient of a theory that aims to describe high-temperature superconductivity in the cuprates. Quantum cluster methods are well suited to describe the Mott phase. Hence, as a step toward a quantitative theory of the competition between antiferromagnetism and ddd-wave superconductivity in the cuprates, we use cellular dynamical mean-field theory to compute zero-temperature properties of the two-dimensional square lattice Hubbard model. The ddd-wave order parameter is found to scale like the superexchange coupling JJJ for on-site interaction UUU comparable to or larger than the bandwidth. The order parameter also assumes a dome shape as a function of doping, while, by contrast, the gap in the single-particle density of states decreases monotonically with increasing doping. In the presence of a finite second neighbor hopping ${t}^{\ensuremath{'}}$, the zero-temperature phase diagram displays the electron-hole asymmetric competition between antiferromagnetism and superconductivity that is observed experimentally in the cuprates. Adding realistic third neighbor hopping ${t}^{\ensuremath{''}}$ improves the overall agreement with the experimental phase diagram. Since band parameters can vary depending on the specific cuprate considered, the sensitivity of the theoretical phase diagram to band parameters challenges the commonly held assumption that the doping vs Tc∕Tcmax{T}_{c}∕{T}_{c}^{\mathit{max}}Tc​∕Tcmax​ phase diagram of the cuprates is universal. The calculated angle-resolved photoemission spectrum displays the observed electron-hole asymmetry. The tendency to homogeneous coexistence of the superconducting and antiferromagnetic order parameters is stronger than observed in most experiments but consistent with many theoretical results and with experiments in some layered high-temperature superconductors. Clearly, our calculations reproduce important features of ddd-wave superconductivity in the cuprates that would otherwise be considered anomalous from the point of view of the standard Bardeen--Cooper--Schrieffer approach. At strong coupling, ddd-wave superconductivity and antiferromagnetism naturally appear as two equally important competing instabilities of the normal phase of the same underlying Hamiltonian.