Abstract
The application of theoretical methods based on density functional theory using hybrid functionals and localized, atomic orbital type basis sets is shown to provide good estimates for exchange coupling constants in non-metallic, solid state transition metal compounds with relatively complex crystal structures. The accuracy of the calculated exchange coupling constants is similar to that previously obtained for dinuclear and polynuclear molecular compounds. As an application of this procedure, the magnetic properties of the high-temperature phase of CuGeO 3, the recently synthesized silver copper oxide Ag 2Cu 2O 3, and the family of M[N(CN) 2] 2 ( M=Cr(II), Mn(II), Fe(II), Co(II), Ni(II) and Cu(II)) compounds are analyzed via the computation of their most relevant exchange coupling constants.
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