Structural and magnetic properties of transition-metal doped scandium nitride (ScN): Spin density functional theory

I comparatively determine the electronic structures and magnetic properties of ScN doped with several transition metals (TM) by spin density functional theory using the Perdew-Burke-Ernzerhof (PBE) version of the generalized gradient approximation (GGA + U). The lattice parameters and volumes are modified by transition metals. Ti doping in ScN compound remains semiconductor with reduced band gap. (Sc, Cr)N, (Sc, Mn)N and (Sc, V)N are half metallic. (Sc, Co)N, (Sc, Fe)N and (Sc, Ni)N are characterized as metal. The magnetism is convinced from the hybridization of TM-d states with N-p states. The main contributors to this induced magnetism are the transition metal dopants. After the transition metal doping process, the ionic character of Sc-N bonds is reduced. Cr, Mn and V doping in ScN demonstrate the performance of the dilute magnetic semiconductor. Finally, this work sheds light on a central information of ScN doped with transition metals in regard to its technological applications.