イベント・セミナー・講演会
Using a real-space pseudopotential approach within the density-functional theory, which is implemented in the PARSEC code, we examine the structural stability and magnetic properties of Co3N clusters with recently-discovered atomic structures [1]. We show that nitrogen dopants can have a notable influence on the magnetization of Co3N clusters depending on the atomic structure of a cluster. We clarify that the changes in the magnetic moments due to nitrogen doping originate from the difference in an orbital hybridization between the Co 3d and N 2p states. We find that the total magnetic moment of a Co3N cluster can be enhanced further by controlling the amount of nitrogen dopants.
更新日:2017.12.11