Automated generation of nonpolar and stoichiometric slab-and-vacuum models of crystals and evaluation of surface properties

Automated generation of nonpolar and stoichiometric slab-and-vacuum models of crystals and evaluation of surface properties

Yoyo Hinuma

Slab-and-vacuum models, where slabs are infinitely extending in two dimensions and are separated by vacuum in the third dimension, are frequently employed in first principles calculations to obtain surface properties. Some properties, such as surface energies and energy levels including the ionization potential and electron affinity, require nonpolarity where both surfaces of the slab are symmetrically equivalent. Automated generation of these models with heavy restrictions is not only a convenience but is a necessity for materials informatics of surface properties. Therefore, development of an algorithm for automated generation of nonpolar and stoichiometric slab-and-vacuum models together with examples of applications of the algorithm to evaluate surface properties are presented within the work.