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.

Title

Computational Materials Science

Publisher

ELSEVIER SCIENCE BV

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

2.292

Publication Type

Both (Printed and Online)

Volume

50

Year

2010

Pages

269-273