Abstract
We discuss the role of the classical crossing points of the nonlocal density-functional atomic pseudopotentials in systematizing the crystal structures of all binary compounds (with ). We show how these pseudopotential radii can be used to "predict" the stable crystal structure of all known (565) binary compounds. We discuss the correlation between and semiclassical scales for bonding in solids.
- Received 12 June 1980
DOI:https://doi.org/10.1103/PhysRevB.22.5839
©1980 American Physical Society