Abstract
Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy properties of wurtzite AlxGa1-xN. The lattice constants obtained from the equilibrium energy are larger than those obtained from the Vegard’s law. The deviation parameter is 0.040±0.005 Å for the a lattice constant and 0.125±0.009 Å for the c lattice constant. The band gap energy is overestimated with the Vegard’s law. The bowing parameter of direct (indirect) band gap energy of 0.752±0.069 eV (0.889±0.057 eV) is obtained with the equilibrium lattice constants, and 0.352±0.046 eV (0.271±0.056 eV) is obtained with the lattice constants derived from the Vegard’s law.
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71.15.-m; 71.20.Nr; 81.05.Ea
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Liou, BT., Yen, SH. & Kuo, YK. First-principles calculation for bowing parameter of wurtzite AlxGa1-xN. Appl. Phys. A 81, 1459–1463 (2005). https://doi.org/10.1007/s00339-005-3236-y
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DOI: https://doi.org/10.1007/s00339-005-3236-y