We present an exact diagonalization study of the single-particle spectral function in the so-called t-
t∣IH-t\ensuremath{''}-J model in two dimensions. As a key result, we find that hole doping leads to a major reconstruction of the quasiparticle band structure near (\ensuremath{\pi},0): whereas for the undoped system the quasiparticle states near (\ensuremath{\pi},0) are deep below the top of the band near (\ensuremath{\pi}/2,\ensuremath{\pi}/2), hole doping shifts these states up to
EF, resulting in extended flat band regions close to
EF and around (\ensuremath{\pi},0).
A single hole doped into the
CuO2 plane of a high-
Tc superconductor is studied via exact calculations of the three-band Hubbard model (large-U limit) on a 4\ifmmode\times\else\texttimes\fi{}4 periodic cluster. The quasiparticle band has its bottom at k=(\ensuremath{\pi}/2,\ensuremath{\pi}/2) and disperses strongly towards \ensuremath{\Gamma} and X with a dispersion 1.7
Jdd=0.22 eV. The quasiparticle has a nearly isotropic effective mass (\ensuremath{\sim}4
me) and the dressing effects are well localized (\ensuremath{\sim}8 \AA{}) with characteristic features of both the three-spin polaron and the Zhang-Rice singlet (although solutions of the t-J model are substantially different).
We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density-functional theory (DFT) and local-density approximation (LDA). The discontinuity in the exchange-correlation potential for this model is small and the FEA and DFT band structures are in good agreement. In contrast to conventional wisdom, the LDA for this model overestimates the size of the band gap. We argue that this is a consequence of an FEA self-energy that is strongly frequency dependent, but essentially local.