First-principles local-orbital calculation of the structural and electronic properties of ordered and random alloys of GaN and AlN
作者： Jürgen Fritsch , Otto F Sankey , Kevin E Schmidt , John B Page
DOI: 10.1088/0953-8984/11/11/007
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摘要: We have investigated the lattice parameters, bond lengths, and band-gap energies of ordered random alloys wurtzite-phase AlN GaN, using density-functional local-orbital theory based on local-density approximation pseudopotential method. The constants a c are found to change nearly linearly with x for all structures. However, Ga-N Al-N lengths exhibit significantly smaller variations, which is in agreement data from recent x-ray absorption fine-structure measurements. direct-gap semiconductors Al fractions x. alloy structures small downward bowing energy. substantially reduced by optimizing parameters. For alloys, show linear variation fraction.
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