Correlated band structure of electron-doped cuprate materials

We present a numerical study of the doping dependence of the spectral function of the n-type cuprates. Using a variational cluster-perturbation theory approach based upon the self-energy-functional theory, the spectral function of the electron-doped two-dimensional Hubbard model is calculated. The model includes the next-nearest neighbor electronic hopping amplitude $t'$ and a fixed on-site interaction $U=8t$ at half filling and doping levels ranging from $x=0.077$ to $x=0.20$. Our results support the fact that a comprehensive description of the single-particle spectrum of electron-doped cuprates requires a proper treatment of strong electronic correlations. In contrast to previous weak-coupling approaches, we obtain a consistent description of the ARPES experiments without the need to introduce a doping-dependent on-site interaction $U$.Comment: 7 pages 4 eps figure

Variational cluster approach to the Hubbard model: Phase-separation tendency and finite-size effects

Using the variational cluster approach (VCA), we study the transition from the antiferromagnetic to the superconducting phase of the two-dimensional Hubbard model at zero temperature. Our calculations are based on a new method to evaluate the VCA grand potential which employs a modified Lanczos algorithm and avoids integrations over the real or imaginary frequency axis. Thereby, very accurate results are possible for cluster sizes not accessible to full diagonalization. This is important for an improved treatment of short-range correlations, including correlations between Cooper pairs in particular. We investigate the cluster-size dependence of the phase-separation tendency that has been proposed recently on the basis of calculations for smaller clusters. It is shown that the energy barrier driving the phase separation decreases with increasing cluster size. This supports the conjecture that the ground state exhibits microscopic inhomogeneities rather than macroscopic phase separation. The evolution of the single-particle spectum as a function of doping is studied in addtion and the relevance of our results for experimental findings is pointed out.Comment: 7 pages, 6 figures, published versio

Phase diagram and single-particle spectrum of CuO2_2 layers within a variational cluster approach to the 3-band Hubbard model

We carry out a detailed numerical study of the three-band Hubbard model in the underdoped region both in the hole- as well as in the electron-doped case by means of the variational cluster approach. Both the phase diagram and the low-energy single-particle spectrum are very similar to recent results for the single-band Hubbard model with next-nearest-neighbor hoppings. In particular, we obtain a mixed antiferromagnetic+superconducting phase at low doping with a first-order transition to a pure superconducting phase accompanied by phase separation. In the single-particle spectrum a clear Zhang-Rice singlet band with an incoherent and a coherent part can be seen, in which holes enter upon doping around $(\pi/2,\pi/2)$. The latter is very similar to the coherent quasi-particle band crossing the Fermi surface in the single-band model. Doped electrons go instead into the upper Hubbard band, first filling the regions of the Brillouin zone around $(\pi,0)$. This fact can be related to the enhanced robustness of the antiferromagnetic phase as a function of electron doping compared to hole doping.Comment: 14 pages, 15 eps figure