The Energy Band Gap of ScN in the Rocksalt Phase Obtained with LDA/GGA+USIC Approximations in FP-LAPW Method

The structural properties of ScN compound in the rocksalt phase (RS) have been calculated using the full potentiallinearized 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 influecce of electroncorrelation, has also been considerd in calculating the electronic struture of RS-ScN within LDA+USIC, PBEGGA+USIC,WC-GGA+USIC and EV-GGA+USIC approximation. For the system of interest, the calculations, showthat EV-GGA and PBE-GGA approximations give more accurate values for lattice parameter (a0) and Bulkmodulus (B0) than LDA and WC-GGA approximations. The calculations also show that EV-GGA+USICapproachimproves the description of electronic structure of RS-ScN than LDA+USIC, WC-GGA and PBE-GGA methods.The energy band gap of RS-ScN within EV-GGA+USIC scheme is found to be 1.09 eV. This value is in excellentagreement with experimental value of 0.8-1.6 eV.