DFT investigations of structural and electronic properties of gallium arsenide (GAAS)

• Main Authors: Anua, N. Najwa, Ahmed, Rashid, Saeed, Mohammad Alam, Shaari, Amiruddin, Ul Haq, Bakhtiar
• Format: Article
• Published: 2012
• Subjects: TL Motor vehicles. Aeronautics. Astronautics
• Online Access: http://eprints.utm.my/id/eprint/46812/; http://dx.doi.org/10.1063/1.4757439
• Institution: Universiti Teknologi Malaysia

First principles calculations for structural and electronic properties of GaAs have been reported using a full potential linearized augmented plane wave (FP-LAPW) scheme of calculations developed within density functional theory (DFT). We use in this study local density approximation (LDA), Perdew-Burke-Ernzerhof parameterized generalized gradient approximation (PBE-GGA), Wu-Cohen parameterized GGA (WC-GGA) executed in WIEN2k code. In addition, to calculate band structure with high accuracy we used modified Becke-Johnson exchange potential (MBJ) + LDA approach. Our calculated lattice constant with GGA-WC is in good agreement to experimental value than LDA and PBE-GGA. Whereas our calculations for the band structure show that MBJ+ LDA approach gives much better results for band gap value as compared to other exchange correlation approaches.