First-principles local-orbital calculation of the structural and electronic properties of ordered and random alloys of GaN and AlN
Jürgen Fritsch; Otto F Sankey; Kevin E Schmidt; John B Page; Jürgen Fritsch; Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504, USA; Otto F Sankey; Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504, USA; Kevin E Schmidt; Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504, USA; John B Page; Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504, USA
Журнал:
Journal of Physics: Condensed Matter
Дата:
1999-03-22
Аннотация:
We have investigated the lattice parameters, bond lengths, and band-gap energies of ordered and random alloys of wurtzite-phase AlN and GaN, using density-functional local-orbital theory based on the local-density approximation and the pseudopotential method. The lattice constants a and c are found to change nearly linearly with x for all structures. However, the Ga-N and Al-N bond lengths exhibit significantly smaller variations, which is in agreement with the data from recent x-ray absorption fine-structure measurements. The alloys are direct-gap semiconductors for all Al fractions x. The alloy structures investigated exhibit a small downward bowing of the band-gap energy. The bowing is substantially reduced by optimizing the lattice parameters. For ordered alloys, the band-gap energies are found to show a nearly linear variation with the Al fraction.
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