First-principles calculation for bowing parameter of wurtzite InxGa1-xN

Numerical simulation based on first-principles calculation is applied to study the structural characteristics and bandenergy properties of wurtzite InxGa1-xN. The lattice constants a and c apparently deviate from the Vegard's law. The deviation parameter is 0.047 +/- 0.011 angstrom for the a lattice constant, and -0.117 +/- 0.026 angstrom for the c lattice constant. A band gap energy bowing parameter of 1.782 +/- 0.076 eV is obtained with the equilibrium lattice constants, and 1.916 +/- 0.068 eV is obtained with the lattice constants derived from the Vegard's law. (c) 2005 Elsevier B.V. All rights reserved.