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First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
Moreira, Ibério de Pinho Ribeiro; Calzado, C. J.; Malrieu, J. P.; Illas i Riera, Francesc
Universitat de Barcelona
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.
2010-07-06
Superconductivitat
Materials
Propietats magnètiques
Estructura electrònica
Superconductivity
Electronic structure of bulk materials
Magnetic properties and materials
(c) American Physical Society, 2006
Article
American Physical Society
         

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