Abstract

The magnetic properties of the triple chain magnet system Cu 3 (OH) 4 SO 4 were examined by evaluating the spin exchange constants, the Dzyaloshinskii–Moriya (DM) vectors, and the magnetic anisotropy energies of the Cu(1) and Cu(2) sites on the basis of density functional calculations. Our work shows that Cu 3 (OH) 4 SO 4 is not an idle-spin magnet, the Cu(1) spins have a strong antiferromagnetic coupling in the Cu(1) chain, and the Cu(2) spin arrangements of a Cu(2)–Cu(1)–Cu(2) triple chain result from the presence of two non-equivalent sets of antiferromagnetic interactions between the Cu(1) and Cu(2) chains. The probable spin arrangements of a triple chain as well as the magnetic energy terms responsible for the field-induced successive magnetic transitions were identified.

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