An-Najah Staff

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+U ^SIC, PBE-GGA+U ^SIC, WC-GGA+U ^SIC, and EV-GGA+U ^SIC approximations. For the system of interest, the calculations show that EV-GGA and PBE-GGA approximations give more accurate values for the lattice parameter (a 0) and bulk modulus (B 0) than LDA and WC-GGA approximations. The calculations also show that EV-GGA+U ^SIC approach improves the description of the electron structure of RS-ScN than LDA+U ^SIC, WC-GGA+U ^SIC and PBE-GGA+U ^SIC methods. The energy band gap of RS-ScN within EV-GGA+U ^SIC scheme is found to be 1.09eV. This value is in excellent agreement with the experimental value of about 0.8-1.6eV.

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+U^SIC, PBE-GGA+U^SIC, WC-GGA+U^SIC, and EV-GGA+U^SIC 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+U^SIC approach improves the description of the electron structure of RS–ScN than LDA+U^SIC, WC-GGA+U^SIC and PBE-GGA+U^SIC methods. The energy band gap of RS–ScN within EV-GGA+U^SIC 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.