Electronic structure and physical properties of ScN in pressure: density-functional theory calculations

Local density functional is investigated by using the full-potentiallinearized augmented plane wave (FP-LAPW) method for ScN in thehexagonal structure and the rocksalt structure and for hexagonalstructures linking a layered hexagonal phase with wurtzite structurealong a homogeneous strain transition path. It is found that thewurtzite ScN is unstable and the layered hexagonal phase, labelled as$h_{rm o}$, in which atoms are approximately fivefold coordinated,is metastable, and the rocksalt ScN is stable. The electronicstructure, the physical properties of the intermediate structuresand the energy band structure along the transition are presented. Itis found that the band gaps change from 4.0 to 1.0,eV continuouslywhen $c/a$ value varies from 1.68 to 1.26. It is noticeable that thestudy of ScN provides an opportunity to apply this kind of material(in wurtzite[$h$]-derived phase).