Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1564430 | Computational Materials Science | 2007 | 4 Pages |
Abstract
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 ZnSxSe1−x ordered alloys. We have investigated the lattice parameters, and band-gap energies. The lattice constant a exhibits a linear variation versus composition. The calculated band structures show direct band-gaps at Γ for the whole composition. We obtain a downward bowing with the strongest contribution due to the structural relaxation. The charge-transfer and volume deformation contributions to the band-gap bowing parameter are found to be negligible.
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Authors
D. Mesri, Z. Dridi, A. Tadjer,