International Graduate Conference on Science, Humanities and Engineering 2011 (IGCSHE2011)

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.