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The optical conductivity σ(ω) of undoped and very low doped YBa2Cu3O6.0δ is studied in detail in the midinfrared range. We collect experimental evidence for a magnetic origin of the observed absorption. The main resonance peak is well described by a bimagnon-plus-phonon absorption spectrum calculated within spin-wave theory. But spin-wave theory fails to describe further resonances at higher frequencies with significant spectral weight, which grows with both temperature and doping. This underlines the importance of quantum fluctuations for the description of short-wavelength magnetic excitations in a two-dimensional spin-1/2 system.

To explain the experimental spectra for angle-resolved photoemission we consider a modified t-J model. The modified model includes next-nearest(t') and next-next-nearest (t '') hopping as well as corrections due to ''virtual'' charge fluctuations to the spectral weights. A Dyson equation that relates the single-hole Green's functions for a given pseudospin and given spin is derived and is compared to experimental results. [S0163-1829(97)04438-X].

We present an exact diagonalization study of the single-particle spectral function in the so-called t-t'-t ''-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 (pi,0): whereas for the undoped system the quasiparticle states near (pi,0) are deep below the top of the band near (pi/2,pi/2), hole doping shifts these states up to E(F), resulting in extended flat band regions close to E(F) and around (pi,0).

We present a k-dependent study of the single hole states in Sr2CuO2Cl2. We demonstrate that the controversial ''1 eV peaks'' in the high T-c's are quasiparticles derived from the same O 2p states as the Zhang-Rice (ZR) singlets, but of different symmetry and intensity in those regions of the Brillouin zone where the hybridization with the correlated Cu 3d states vanishes by symmetry. We use this new source of information to estimate the quasiparticle weight of the ZR singlets, discuss the quasiparticle line shape, and suggest a strong k dependence of the self-energy.

Periodic density functional theory (DFT) + U calculations using sufficiently large supercells to explicitly account for dopant disorder are reported for undoped Ca2CuO2Cl2 and for the doped Ca2-xNaxCuO2Cl2 (x = 0.125 and x = 0.250). For the undoped material, the charge-transfer antiferromagnetic character is properly reproduced. For the doped systems, a metallic character is predicted with the conduction band dominated by the O(2p) states, with doping having a small effect on the antiferromagnetic order of the Cu2+ cations within the CuO2 planes while maintaining the diamagnetic character in the rest of centers. The analysis of the spin density plots for the doped material evidences the appearance of a new feature reminiscent of the so-called Zhang-Rice singlet, thus providing unbiased independent support to the corresponding model Hamiltonian. However, it is also worth pointing out that the present DFT picture provides only an average static representation of what is expected to be a dynamic electronic structure.

We consider the single hole dynamics in a modified $t-J$ model at finite temperature. The modified model includes a next nearest ($t'$) and next-next nearest ($t''$) hopping. The model has been considered before in the zero temperature limit to explain angle resolved photo-emission measurements. We extend this consideration to the case of finite temperature where long-range anti-ferromagnetic order is destroyed, using the self-consistent Born approximation. The Dyson equation which relates the single hole Green's functions for a fixed pseudo-spin and for fixed spin is derived. The Green's function with fixed pseudo-spin is infrared stable but the Green's function with fixed spin is close to an infrared divergency. We demonstrate how to renormalize this Green's function in order to assure numerical convergence. At non-zero temperature the quasi-particle peaks are found to shift down in energy and to be broadened., 7 pages, RevTex, 5 Postscript figures

We present a k-dependent study of the single hole states in Sr2CuO2Cl2. We demonstrate that the controversial ''1 eV peaks'' in the high T-c's are quasiparticles derived from the same O 2p states as the Zhang-Rice (ZR) singlets, but of different symmetry and intensity in those regions of the Brillouin zone where the hybridization with the correlated Cu 3d states vanishes by symmetry. We use this new source of information to estimate the quasiparticle weight of the ZR singlets, discuss the quasiparticle line shape, and suggest a strong k dependence of the self-energy.

We present an exact diagonalization study of the single particle spectral function in the so-called t-t'-t''-J model in 2D. As a key result, we find that unlike the `pure' t-J model, hole doping leads to a major reconstruction of the quasiparticle band structure near (pi,0): whereas for the undoped system the quasiparticle states near (pi,0) are deep below the top of the band at (pi/2,pi/2), hole doping shifts these states up to E_F, resulting in extended flat band regions close to E_F and around (pi,0). This strong doping-induced deformation can be directly compared to angle resolved photoemission results on Sr_2 Cu Cl_2 O_2, underdoped Bi2212 and optimally doped Bi2212. We propose the interplay of long range hopping and decreasing spin correlations as the mechanism of this deformation., 4 pages, Revtex, with 4 embedded eps figures. Hardcopies of figures (or the entire manuscript) can be obtained by e-mail request to eder@vsf1.phys.rug.nl