The energy band gap of ScN in the rocksalt phase obtained with LDA/GGA+USIC approximations in FP-LAPW method

The structural properties of scandium nitride compound (ScN) in the rocksalt phase (RS) have been calculated using the full potential linearized augmented plane wave (FP-LAPW) method within the local density (LDA), Predew–Burke–Ernzerhof (PBE-GGA), Wu–Cohen (WC-GGA), and Engel–Vosko (EV-GGA) approximations. The influence of electron correlation has also been considered in calculating the electronic structure of RS–ScN within the LDA+USIC, PBE-GGA+USIC, WC-GGA+USIC, and EV-GGA+USIC approximations. For the system of interest, the calculations show that EV-GGA and PBE-GGA approximations give more accurate values for the lattice parameter (a0) and bulk modulus (B0) than LDA and WC-GGA approximations. The calculations also show that EV-GGA+USIC approach improves the description of the electron structure of RS–ScN than LDA+USIC, WC-GGA+USIC and PBE-GGA+USIC methods. The energy band gap of RS–ScN within EV-GGA+USIC scheme is found to be 1.09 eV. This value is in excellent agreement with the experimental value of about 0.8–1.6 eV.