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.

[1] M. Sakurai, X. Zhao, C.-Z. Wang, K.-M. Ho, and J. R. Chelikowsky, to be submitted.

連絡教員　物理学系　斎藤　晋（内線2070）