Detail:

Abstract:
　　In this talk, I'll briefly introduce the recently developed algorithm of nonsymmetric polar surface and interface formation energy in compound semiconductors. Our new approach improved the accuracy for roughly one order of magnitude. With this new algorithm, we are able to predict the stability of various compound semiconductor surfaces, hetero structures, and grain boundaries and new surface modification schemes, such as surfactants, are proposed in III-V and II-VI energy materials.