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First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors

 

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Opened Access First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
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Author: Moreira, I. P. R.
Calzado, C.J.
Malrieu, J.P.
Illas, Francesc
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2006
Published in: Physical Review Letters, 97 (8), 087003-1-087003-4.
Document type: Article
Abstract: 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
Cite: Moreira, I.P.R., Calzado, C.J., Malrieu, J.P. y Illas, F. (2006). First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors. Physical Review Letters, 97 (8), 087003-1-087003-4.
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URI: http://hdl.handle.net/11441/48143

DOI: 10.1103/PhysRevLett.97.087003

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