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A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates

2007
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New Journal of Physics
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A general procedure is presented which permits the form of an extended spin Hamiltonian to be established for a given magnetic solid and the magnitude of its terms to be evaluated from spin polarized, Hartree-Fock or density functional calculations carried out for periodic models. The computational strategy makes use of a general mapping between the energy of pertinent broken-symmetry solutions and the diagonal terms of the spin Hamiltonian in a local representation. From this mapping it is

doi:10.1088/1367-2630/9/10/369
fatcat:na2idno4srd2rg2w4aoukxr3nq