Copyright © 1983 Published by Elsevier Science B. V. All rights reserved.
Static and structural properties of III–V zincblende semiconductors
Available online 28 August 2002.
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Abstract
The pseudopotential method within the local density approximation is used to investigate the static and structural properties of some III–V zincblende semiconductors. The results for lattice constants and bulk moduli are within a few percent of experiment.
Comparisons of calculated total energies as a function of volume and structure yield information about solid-solid structural phase transformations. At high pressures, the results indicate that metallic rocksalt and β-Sn structures are lower in energy than zincblende. Other structures (e.g., CsCl and NiAs) are also investigated.






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