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First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
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A 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.
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MOREIRA, Ibério de Pinho Ribeiro, et al. First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors. Physical Review Letters. 2006. Vol. 97, num. 8, pags. 087003-1-087003-4. ISSN 0031-9007. [consulted: 28 of June of 2026]. Available at: https://hdl.handle.net/2445/13267