1301.5879 (Qiang Zhu et al.)

Evolutionary Method for Predicting Surface Reconstructions with Variable
Stoichiometry: Application GaN (101bar1) Surface with Oxygen Adatoms    [PDF]

Qiang Zhu, Li Li, Artem R. Oganov, Philip B. Allen

We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy configurations with variable surface atoms and variable surface unit cells through the whole chemical potential range. Using this method to study the reconstructions of the GaN (101bar1) surface with and without absorbate oxygen, we find a non-intuitive reconstruction based on N3-trimers. The method can be generally applied to binary and multi-component systems.

View original: http://arxiv.org/abs/1301.5879