Abstract
We present first-principles calculations of the structural and electronic properties of zinc-blende AlxGa1−xN and AlxIn1−xN alloys by application of the all-electron full-potential linearized augmented plane-wave method within density-functional theory and the local-density approximation. When the parameter x varies, both the lattice constant a and the bulk modulus B are found to vary linearly for AlxGa1−xN, while for AlxIn1−xN the lattice parameters show an upward bowing. The calculated band-gap variation for the two alloys varies nonlinearly as a function of composition x, with a strong downward bowing for AlxIn1−xN.
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