Moreira, Ibério de Pinho RibeiroCalzado, C. J.Malrieu, J. P.Illas i Riera, Francesc2010-07-052010-07-0520060031-9007https://hdl.handle.net/2445/13267A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a local representation provides the first general framework to extract accurate values for the many body terms of extended spin Hamiltonians from periodic first-principle calculations. Estimates of these terms for La2CuO4, the paradigm of high-Tc superconductor parent compounds, and for the SrCu2O3 ladder compound are reported. For La2CuO4, present results support experimental evidence by Toader et al. [Phys. Rev. Lett. 94, 197202 (2005)]. For SrCu2O3 even larger four-body spin amplitudes are found together with Jl/Jr=1 and non-negligible ferromagnetic interladder exchange.4 p.application/pdfeng(c) American Physical Society, 2006SuperconductivitatMaterialsPropietats magnètiquesEstructura electrònicaSuperconductivityElectronic structure of bulk materialsMagnetic properties and materialsinfo:eu-repo/semantics/article548869info:eu-repo/semantics/openAccess