Structural and Electronic Properties of ScN and ScAs

In this paper, we have studied the electronic and structural properties of ScN and ScAs in zinc blende (ZB) and rock salt (RS) phases. We have employed the full potential linearized augmented plane waves plus local orbital (FP-APW + lo) method within the density functional theory (DFT). We have estimated the exchange correlation functional by two recipes of the generalized gradient approximation (GGA), namely Perdew Burke Ernzerhof (PBE) and Engel Vosko (EV). Our band structure results for ScN in RS phase shows that the PBE-GGA predicts ScN as a metallic system, whereas the EV-GGA predicts its character as semiconducting.