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First-principles investigation of lattice constants and bowing parameters in wurtzite AlxGa1−xN, InxGa1−xN and InxAl1−xN alloys

First-principles calculations, by means of the full-potential augmented plane wave method using the local density approximation, were carried out for the structural and electronic properties of the AlxGa1−xN, InxGa1−xN and InxAl1−xN alloys in the wurtzite structure. We have investigated the lattice parameters and band gap energies. The lattice constants a and c are found to change linearly for the AlxGa1−xN alloy, while for both InxGa1−xN and InxAl1−xN alloys the lattice parameters, a, exhibit an upward bowing. The calculated band gap variation for the three alloys exhibit a downward bowing of 0.71 eV, 1.7 eV and 4.09 eV for AlxGa1−xN, InxGa1−xN and InxAl1−xN, respectively.