Systematization of the stable crystal structure of allAB-type binary compounds: A pseudopotential orbital-radii approach

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 $\mathrm{AB}$ compounds (with $A\ne B$). We show how these pseudopotential radii $\left\{r_l\right\}$ can be used to "predict" the stable crystal structure of all known (565) binary compounds. We discuss the correlation between $\left\{r_l\right\}$ and semiclassical scales for bonding in solids.