Ab initiotheory of polar semiconductor surfaces. I. Methodology and the (22) reconstructions of GaAs(111)
- 15 June 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 35 (18) , 9625-9635
- https://doi.org/10.1103/physrevb.35.9625
Abstract
A methodology is developed for the theoretical study of the polar surfaces of compound semiconductors. It is based on the calculation of the total energy in the context of density-functional theory in the pseudopotential approximation. The method is used to investigate the (2×2) reconstructions of GaAs(111). Emphasis is given to the relative chemical potential, which plays a crucial role in determining the lowest-energy geometry for surfaces with different stoichiometries. The total-energy versus chemical-potential curves indicate that there are at least two stable reconstructions. We predict one to be an As-triangle geometry and the other the Ga vacancy.Keywords
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