TOTAL-ENERGY CALCULATIONS OF SEMICONDUCTOR SURFACE RECONSTRUCTIONS

In this article, the current understanding of semiconductor surface reconstructions and the role of total-energy calculations in achieving this understanding is reviewed. The methods used to compute semiconductor surface reconstructions are also surveyed. Central unifying themes such as the role of topology and surface stress in determining surface reconstructions, and the existence of universal reconstructions for the zincblende- and wurtzite-structure compound semiconductor cleavage surfaces are identified and discussed.