Surfaces

The perfect bulk system would go on forever. In reality, any bulk system has a limit, its surface. In this tutorial, we will use VASP to model surfaces by keeping the bulk in place and extending the structure’s unit cell in one direction into the vacuum, creating the surface or a slab. You will learn to relax the structure of a surface, calculate its density of states and band structure, model molecular adsorption on the surface, and simulate an STM image of a surface.

Further resources

Also check out the 2D materials category on the VASP Wiki for a detailed documentation of 2D materials (i.e., surfaces) features implemented in VASP.