Pseudopotential approaches to the structural energies of crystalline solids and solid surfaces

It is now feasible to predict accurately the structural energies of solids and solid surfaces from first principles computational techniques based on pseudopotential theory. We illustrate these techniques for several prototypical systems. We predict structural properties for binary crystalline systems of the form: A^NB^8–N where (A, B) are simple metals and metalloids and N is the number of valence electrons on A. We illustrate the chemical forces responsible for stabilizing rocksalt, zinc blende, and white tin structures as a function of pressure. Also we demonstrate the utility of these techniques for predicting the surface properties for insulators and transition metals.