A first principle study of band structure of III-nitride compounds

• Published in: Physica. B, Condensed matter Vol. 370; no. 1; pp. 52 - 60
• Main Authors: Ahmed, Rashid, Akbarzadeh, H., Fazal-e-Aleem
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.12.2005; Elsevier
• Subjects: Bandgap; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; FPLAPW; III-nitrides; III–V Compounds; Physics; Semiconductor compounds; Semiconductors; WIEN2k; 71.20.−b; 71.15.−m; 71.55.Eq; Semiconductors; 71.15.Mb; 71.21.Nr; III-nitrides; FPLAPW; 71.15.Ap; III–V Compounds; WIEN2k; Bandgap; Band structure; Semiconductor materials; Blende structure; Gallium nitrides; 71.55.Eq Semiconductors; 71.15.-m; APW calculations; Nitrides; Energy gap; Aluminium nitrides; III-V Compounds; Density functional method; Wurtzite structure; 71.20.-b; Generalized gradient approximation; Indium nitrides
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2005.08.044

The band structure of both phases, zinc-blende and wurtzite, of aluminum nitride, indium nitride and gallium nitride has been studied using computational methods. The study has been done using first principle full-potential linearized augmented plane wave (FP-LAPW) method, within the framework of density functional theory (DFT). For the exchange correlation potential, generalized gradient approximation (GGA) and an alternative form of GGA proposed by Engel and Vosko (GGA-EV) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show a significant improvement over other theoretical work and are closer to the experimental data.