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Title:	First-principles periodic calculation of four-body spin terms in high-Tc Cuprate superconductors
Author:	Moreira, Ibério de Pinho Ribeiro; Calzado, C. J.; Malrieu, J. P.; Illas i Riera, Francesc
Other authors:	Universitat de Barcelona
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.
Publication date:	2010-07-06
Subject(s):	-Superconductivitat -Materials -Propietats magnètiques -Estructura electrònica -Superconductivity -Electronic structure of bulk materials -Magnetic properties and materials
Rights:	(c) American Physical Society, 2006
Document type:	Article
Published by:	American Physical Society
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