2008/03/21 by Chao Cao, Stephen Hill, Hai‐Ping Cheng +1
Materials Science · Physics and Astronomy · #Magnetism in coordination complexes #Organic and Molecular Conductors Research #Porphyrin and Phthalocyanine Chemistry #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.100.167206
published as Phys. Rev. Lett. 100, 167206 (2008) · 4 pages, 5 figures, 2 tables. accepted by Phys. Rev. Lett
arxiv created 2008/03/21 · openalex publication_date 2008/04/24 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The single-molecule magnet [Ni(hmp)(MeOH)Cl]4 (hmp denotes the anion of 2-hydroxymethylpyridine and Me denotes methyl) 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.