Auto-Generation of Corrugated Nonpolar Stoichiometric Slab Models

Abstract

Modelling of nonpolar surfaces is indispensable for first principles calculations to understand key surface properties, such as the surface energy and band edge positions including the ionization potential and electron affinity. An algorithm to generate nonpolar slab-and-vacuum models that require surface modification to attain stoichiometry was developed and outlined in this paper. Removal of half of the atoms in the outermost layers in a stripe pattern made possible auto-generation of many important nonpolar and stoichiometric slab-and-vacuum models including all spinel and perovskite aristotype surfaces. In addition, a computational procedure that assists the generation of step models was proposed that facilitates investigation of step edges that are often active reaction sites.

Fig. 2 Examples of generated ZnAl₂O₄ surface slabs. Red, blue, and grey balls indicate Zn, Al, and O, respectively. The surface orientation is (a–c) (111), (d) (100), (e) (110), and (f) (210), respectively.