Abstract
Motivated by photoinduced magnetism in the mixed-valent bimetallic compounds with the general formula Cu2II [MoIV(CN)8]·xH2O, we investigate their ground-state properties, in comparison with those of nickel-molybdenum analogs, by employing a group-theoretical technique. These bimetallic assemblies consist of octacyanomolybdenum complexes with a square antiprism configuration and crystallize in the I4/m tetragonal symmetry. We set up a relevant three-band extended Hubbard Hamiltonian and systematically calculate its broken-symmetry solutions. An itinerant ferromagnetism extending over both the Cu and the Mo sublattices closely competes with the localized paramagnetism in Cu2[Mo(CN)8] whereas spins are rather localized in the Ni sublattice and an antiferromagnetism is likely to predominate in the ground-state phase diagram in Ni2[Mo(CN)8].
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