Ab initio calculation of structural and electronic properties of AlxGa1-xN and InxGa1-xN alloys

摘要: Using the density functional theory (DFT) with generalized gradient approximation (GGA), we calculated structural and electronic properties of wurtzite AlN, GaN, InN, their related alloys, Al x Ga 1-x N InxGa N. We have performed accurate ab initio total energy calculations using full–potential linearized augmented plane wave (FP–LAPW) method to investigate properties. found that in both alloys fundamental parameters do not follow Vergard’s law. The lattice parameters, a; c; u, for AlxGa alloy are exhibit positive bowing while there is a negative c internal parameter, u. as well nearest neighbor next distances, function concentration, obtained good agreement experimental results. Furthermore, band gap does follows Vegard As by–product our structure calculations, effective masses binary compounds were calculated. All show most previously reported Finally, frozen phonon approach, A 1 (TO) mode different systems studied this work was Our values compounds. For ternary reproduce theoretical predictions In