9408437 Bernholc A comprehensive theoretical investigation will be done of the electronic properties and growth of wide band gap semiconductors. The studies of growth of diamond will concentrate on mechanisms and focus mainly on atomic layer epitaxy processes and step-flow growth. The studies of aluminum nitride and gallium nitride will focus on native defects, stoichiometry effects, and doping and impurity incorporation. For aluminum nitride, conditions leading to negative electron affinity will be identified. There will be extensive interactions with experimentalists. Quantum molecular dynamics will be used, supplemented with semi-empirical methods. Codes will be run primarily on massively parallel computers and algorithms will be developed as required. %%% This theoretical research will focus on an important class of semiconducting materials. Advanced computational methods will be utilized in these investigations including massively parallel computers. Of particular interest is the emphasis on growth processes for these materials. ***
