First-principles calculations on spin-polarized transport properties of Mn4O4 cluster

Taking the Mn4O4 cluster as a model system, the spin-polarized transport properties of the small cluster system were systematically probed. The theoretical investigations are based on density-functional theory and non-equilibrium Green's functional method. The equilibrium transport mechanism is illustrated by the band structure of the electrode, the electronic structure of the Mn4O4 cluster and the coupling between the cluster and the electrodes. To well understand the non-equilibrium mechanisms, one straightforward and simple band-matching model was proposed. Moreover, such a band-matching model can be extended to well illustrate the transport properties of other nano-scale systems.