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Register a new userPairing correlations in the cuprates: a numerical study of the three-band Hubbard model
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We study the three-band Hubbard model for the copper oxide plane of the high-temperature superconducting cuprates using determinant quantum Monte Carlo and the dynamical cluster approximation (DCA) and provide a comprehensive view of the pairing correlations in this model using these methods. Specifically, we compute the pair-field susceptibility and study its dependence on temperature, doping, interaction strength, and charge-transfer energy. Using the DCA, we also solve the Bethe-Salpeter equation for the two-particle Greens function in the particle-particle channel to determine the transition temperature to the superconducting phase on smaller clusters. Our calculations reproduce many aspects of the cuprate phase diagram and indicate that there is an optimal value of the charge-transfer energy for the model where $T_c$ is largest. These results have implications for our understanding of superconductivity in both the cuprates and other doped charge-transfer insulators.
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One central challenge in high-$T_c$ superconductivity (SC) is to derive a detailed understanding for the specific role of the $Cu$-$d_{x^2-y^2}$ and $O$-$p_{x,y}$ orbital degrees of freedom. In most theoretical studies an effective one-band Hubbard (1BH) or t-J model has been used. Here, the physics is that of doping into a Mott-insulator, whereas the actual high-$T_c$ cuprates are doped charge-transfer insulators. To shed light on the related question, where the material-dependent physics enters, we compare the competing magnetic and superconducting phases in the ground state, the single- and two-particle excitations and, in particular, the pairing interaction and its dynamics in the three-band Hubbard (3BH) and 1BH-models. Using a cluster embedding scheme, i.e. the variational cluster approach (VCA), we find which frequencies are relevant for pairing in the two models as a function of interaction strength and doping: in the 3BH-models the interaction in the low- to optimal-doping regime is dominated by retarded pairing due to low-energy spin fluctuations with surprisingly little influence of inter-band (p-d charge) fluctuations. On the other hand, in the 1BH-model, in addition a part comes from high-energy excited states (Hubbard band), which may be identified with a non-retarded contribution. We find these differences between a charge-transfer and a Mott insulator to be renormalized away for the ground-state phase diagram of the 3BH- and 1BH-models, which are in close overall agreement, i.e. are universal. On the other hand, we expect the differences - and thus, the material dependence to show up in the non-universal finite-T phase diagram ($T_c$-values).
We study the spin-fluctuation-mediated superconducting pairing gap in a weak-coupling approach to the Hubbard model for a two dimensional square lattice in the paramagnetic state. Performing a comprehensive theoretical study of the phase diagram as a function of filling, we find that the superconducting gap exhibits transitions from p-wave at very low electron fillings to d_{x^2-y^2}-wave symmetry close to half filling in agreement with previous reports. At intermediate filling levels, different gap symmetries appear as a consequence of the changes in the Fermi surface topology and the associated structure of the spin susceptibility. In particular, the vicinity of a van Hove singularity in the electronic structure close to the Fermi level has important consequences for the gap structure in favoring the otherwise sub-dominant triplet solution over the singlet d-wave solution. By solving the full gap equation, we find that the energetically favorable triplet solutions are chiral and break time reversal symmetry. Finally, we also calculate the detailed angular gap structure of the quasi-particle spectrum, and show how spin-fluctuation-mediated pairing leads to significant deviations from the first harmonics both in the singlet d_{x^2-y^2} gap as well as the chiral triplet gap solution.
By introducing the possibility of equal- and opposite-spin pairings concurrently, we show that the extended attractive Hubbard model (EAHM) exhibits rich ground state phase diagrams with a variety of singlet, triplet, and mixed parity superconducting orders. We study the competition between these superconducting pairing symmetries invoking an unrestricted Hartree-Fock- Bogoliubov-de Gennes (HFBdG) mean-field approach, and we use the d-vector formalism to characterize the nature of the stabilized superconducting orders. We discover that, while all other types of orders are suppressed, a non-unitary triplet order dominates the phase space in the presence of an in-plane external magnetic field. We also find a transition between a non-unitary to unitary superconducting phase driven by the change in average electron density. Our results serve as a reference for identifying and understanding the nature of superconductivity based on the symmetries of the pairing correlations. The results further highlight that EAHM is a suitable effective model for describing most of the pairing symmetries discovered in different materials.
Following the discovery of superconductivity in the cuprates and the seminal work by Anderson, the theoretical efforts to understand high-temperature superconductivity have been focusing to a large extent on a simple model: the one-band Hubbard model. However, superconducting cuprates need to be doped, and the doped holes go into the oxygen orbitals. This requires a more elaborate multi-band model such as the three-orbital Emery model. The recently discovered nickelate superconductors appear, at first glance, to be even more complicated multi-orbital systems. Here, we analyse this multi-orbital system and find that it is instead the nickelates which can be described by a one-band Hubbard model, albeit with an additional electron reservoir and only around the superconducting regime. Our calculations of the critical temperature Tc are in good agreement with experiment, and show that optimal doping is slightly below the 20% Sr-doping of Ref. 11. Even more promising than 3d nickelates are 4d palladates.
The mean field Green function solution of the two-band singlet-hole Hubbard model for high-$Tsb{c}$ superconductivity in cuprates (Plakida, N.M. et al., Phys. Rev. B51, 16599 (1995), JETP 97, 331 (2003)) involves expressions of higher order correlation functions describing respectively the singlet hopping and the superconducting pairing. Rigorous derivation of their values is reported based on the finding that specific invariant classes of polynomial Green functions in terms of the Wannier overlap coefficients $ usb{ij}$ exist.
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