M.S. Abu-Jafar a , A.M. Abu-Labdeh b, *, M. El-Hasan a
a Physics Department, An-Najah National University, Nablus, Palestine
b Physics Department, Arab American University, Jenin, Palestine
Abstract:
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+USIC, PBE-GGA+USIC, WC-GGA+USIC, and EV-GGA+USIC 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+USIC approach improves the description of the electron structure of RS–ScN than LDA+USIC, WC-GGA+USIC and PBE-GGA+USIC 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 the experimental value of about 0.8–1.6 eV.
To download the article click on the link below:
https://www.researchgate.net/profile/Mohammed_Abu-Jafar/publication/248504254_The_energy_band_gap_of_ScN_in_the_rocksalt_phase_obtained_with_LDAGGAU_SIC_approximations_in_FP-LAPW_method/links/5429524c0cf26120b7b5b967.pdf
a Physics Department, An-Najah National University, Nablus, Palestine
b Physics Department, Arab American University, Jenin, Palestine
Abstract:
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+USIC, PBE-GGA+USIC, WC-GGA+USIC, and EV-GGA+USIC 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+USIC approach improves the description of the electron structure of RS–ScN than LDA+USIC, WC-GGA+USIC and PBE-GGA+USIC 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 the experimental value of about 0.8–1.6 eV.
To download the article click on the link below:
https://www.researchgate.net/profile/Mohammed_Abu-Jafar/publication/248504254_The_energy_band_gap_of_ScN_in_the_rocksalt_phase_obtained_with_LDAGGAU_SIC_approximations_in_FP-LAPW_method/links/5429524c0cf26120b7b5b967.pdf
0 Comments