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

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Journal Title, Volume, Page: 
Computational Materials Science; 50, 2; 269-273
Year of Publication: 
2010
Authors: 
Abu-Jafar, M. S.
Abu-Labdeh, A. M.
El-Hasan, M.
Current Affiliation: 
Department of Physics, Faculty of Sciences, An-Najah National University, Palestine
Preferred Abstract (Original): 

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.