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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, CALZADO, C. j., MALRIEU, J. p., ILLAS I RIERA, Francesc. First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors. _Physical Review Letters_. 2006. Vol. 97, núm. 8, pàgs. 087003-1-087003-4. [consulta: 20 de gener de 2026]. ISSN: 0031-9007. [Disponible a: https://hdl.handle.net/2445/13267]

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