The surface properties of elemental crystalline solids

The anisotropic surface energies and work functions of a crystal are crucial in understanding phenomena such as crystal morphology and the design of technologies such as Schottky barriers. To better understand and implement these properties in screening for optimal materials, a comprehensive and standardized database is needed. In this talk, we will discuss the development of the world’s largest open, rigorously-validated database of surface energies, Wulff shapes and work functions for elemental crystalline solids using high-throughput density functional theory (DFT) calculations. We will describe the methodology for constructing the database, extensive validation with previous experiments and computed data, and the analysis of structure-property relationships. This database spans more than 140 polymorphs and 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively with both metals and non-metals along with well-known surface reconstructions. The database is continuously updated with the addition of more crystal structures, Miller indices and surface reconstruction schemes.