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Single-molecule magnets V15 (K6[V15As6O42(H2O)]⋅8H2O) have attracted a great deal of attention recently. These magnets are promising systems for studying such fundamental problems as spin tunneling, spin coherence, and low-temperature spin relaxation. To understand in detail the internal magnetic and electronic structure, and the intramolecular interactions responsible for the formation and low-energy excitations in V15 molecules, we have performed electronic structure calculations using the local spin density approximation with on-site repulsion paramter U (so-called LSDA+U) approach. The calculated values of magnetic moments and charge states of vanadium ions agree well with experiments confirming the V4+ state of vanadium ions. We found that for U∼4–5 eV, good description of known properties of V15 molecule can be achieved. Comparing the results of the band-structure calculations with the experiments, we have found that the LDA+U description of the V15 magnet is in agreement with experimental data.

Electronic structure and exchange interactions in V15 magnetic molecules: LDA+U results