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

Chao Cao, Stephen Hill, Hai-Ping Cheng

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…