A general rule for surface reconstructions of III-V semiconductors

First principles total energy calculations are performed for a large number (70) of III-V semiconductor surfaces in order to establish a database from which a general rule is extracted to help isolate and predict the lowest energy atomic surface geometries for these complex systems. The general rule involves minimizing a single, material- and geometry-independent, parameter, whose value depends only on a weighted sum of specific surface atom and bond structural units. (C) 1999 Elsevier Science B.V. All rights reserved.