The structural properties of ScN compound 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 influecce of electron correlation, has also been considerd in calculating the electronic struture of RS-ScN within LDA+USIC, PBE-GGA+USIC ,WC-GGA+USIC and EV-GGA+USIC approximation. For the system of interest, the calculations, show that EV-GGA and PBE-GGA approximations give more accurate values for 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 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 excellent agreement with experimental value of 0.8-1.6 eV.

Conference Title

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

Conference Country

Palestine

Conference Date

May 4, 2011 - May 4, 2011

Conference Sponsor

An-Najah N. University