Strongly Correlated Electrons in the $[Ni(hmp)(ROH)X{]}_4$ Single Molecule Magnet: A DFT+U Study

Abstract

The single-molecule magnet $[\mathrm{Ni}(\mathrm{hmp})(\mathrm{MeOH})\mathrm{Cl}{]}_4$ is studied using both density functional theory (DFT) and the DFT+U method, and the results are compared. By incorporating a Hubbard-U like term for both the nickel and oxygen atoms, the experimentally determined ground state is successfully obtained, and the exchange coupling constants derived from the DFT+U calculation agree with experiment very well. The results show that the nickel 3d and oxygen 2p electrons in this molecule are strongly correlated, and thus the inclusion of on-site Coulomb energies is crucial to obtaining the correct results.

arXiv comment4 pages, 5 figures, 2 tables. accepted by Phys. Rev. Lett

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• Tunneling and inversion symmetry in single-molecule magnets: the case of the Mn12 wheel molecule
• Effects of strain on electronic and magnetic properties of Co/WS${}_2$ junction: a density functional and Monte Carlo study