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We measured high resolution Cu $L_3$ edge resonant inelastic x-ray scattering (RIXS) of the undoped cuprates La$_2$CuO$_4$, Sr$_2$CuO$_2$Cl$_2$, CaCuO$_2$ and NdBa$_2$Cu$_3$O$_6$. The dominant spectral features were assigned to $dd$ excitations and we extensively studied their polarization and scattering geometry dependence. In a pure ionic picture, we calculated the theoretical cross sections for those excitations and used them to fit the experimental data with excellent agreement. By doing so, we were able to determine the energy and symmetry of Cu-3$d$ states for the four systems with unprecedented accuracy and confidence. The values of the effective parameters could be obtained for the single ion crystal field model but not for a simple two-dimensional cluster model. The firm experimental assessment of $dd$ excitation energies carries important consequences for the physics of high $T_c$ superconductors. On one hand, having found that the minimum energy of orbital excitation is always $\geq 1.4$ eV, i.e., well above the mid-infrared spectral range, leaves to magnetic excitations (up to 300 meV) a major role in Cooper pairing in cuprates. On the other hand, it has become possible to study quantitatively the effective influence of $dd$ excitations on the superconducting gap in cuprates., 22 pages, 11 figures, 1 table

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.

International audience; X-ray magnetic circular dichroism provides evidence of an out-of-plane spin moment in undoped and doped cuprates. In La2CuO4 this moment is related to the canting of the antiferromagnetically ordered Cu2+ spins caused by the Dzyaloshinskii-Moriya interaction within the CuO2 planes. This canting gives rise to the well-known weak ferromagnetism in high magnetic fields. We find a similar behavior in doped compounds, both in the normal and in the superconducting state, but with a different temperature dependence typical of paramagnetic systems. This result suggests that, together with short-range in-plane antiferromagnetic correlations, the Dzyaloshinskii-Moriya interaction survives up to optimal doping and in the superconducting state.

We compare the theoretical predictions of the previous article [L. Benfatto and M. B. Silva Neto, cond-mat/0602419], with Raman spectroscopy experiments in Sr(2)CuO(2)Cl(2) and untwinned La(2)CuO(4) single crystals. We construct the magnetic point group for the magnetically ordered phase of the two compounds, Sr(2)CuO(2)Cl(2) and La(2)CuO(4), and we classify all the Raman active one-magnon excitations according to the irreducible co-representations for the associated magnetic point group. We then measure the evolution of the one-magnon Raman energies and intensities for low and moderate magnetic fields along the three crystallographic directions. In the case of La(2)CuO(4), we demonstrate that from the jump of the Dzyaloshinskii-Moriya gap at the critical magnetic field H_c ~ 6.6 T for the weak-ferromagnetic transition one can determine the value of the interlayer coupling J_\perp/J ~ 3.2 x 10^-5. We furthermore determine the components of the anisotropic gyromagnetic tensor as g_s^a=2.0, g_s^b=2.08, and the upper bound g_s^c=2.65. For the case of Sr(2)CuO(2)Cl(2), we compare the Raman data obtained in an in-plane magnetic field with previous magnon-gap measurements done by ESR. Using the very low magnon gap estimated by ESR (~ 0.05 meV), the data for the one-magnon Raman energies agree reasonably well with the theoretical predictions for the case of a transverse field (only hardening of the gap)., Comment: 18 pages, 14 figures, final version. Part I can be found at cond-mat/0602419

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.

The origin of the apparent discrepancies between the one-particle spectra of the Hubbard and t-J models is revealed: Wavefunction corrections, in addition to the three-site terms, should supplement the bare t-J. In this way a quantitative agreement between the two models is obtained, even for the intermediate-$U$ values appropriate for the high-Tc cuprate superconductors. Numerical results for clusters of up to 20 sites are presented. The momentum dependence of the observed intensities in the photoemission spectra of Sr2CuO2Cl2 are well described by this complete strong-coupling approach., 4 two-column RevTeX pages, including 4 Postscript figures. Uses epsf. Accepted for publication in Physical Review B, Rapid Communication

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