Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets

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 CuGeO3, the recently synthesized silver copper oxide Ag2Cu2O3, 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. (C) 2003 Elsevier Inc. All rights reserved.