Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy properties of wurtzite Al xGa1-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.
|頁（從 - 到）||1459-1463|
|期刊||Applied Physics A: Materials Science and Processing|
|出版狀態||Published - 2005 十一月 1|
All Science Journal Classification (ASJC) codes
- Materials Science(all)