Systematization of the stable crystal structure of all<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>AB</mml:mi></mml:math>-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 $A\ensuremath{\ne}B$). We show how these pseudopotential radii ${{r}_{l}}$ can be used to "predict" the stable crystal structure of all known (565) binary compounds. We discuss the correlation between ${{r}_{l}}$ and semiclassical scales for bonding in solids.