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

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

2008-03-21

arxiv.org/abs/0803.3235v1

Phys. Rev. Lett. 100, 167206 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

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

Scientific paper

10.1103/PhysRevLett.100.167206

The single-molecule magnet $\mathrm{[Ni(hmp)(MeOH)Cl]_4}$ 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.

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