Density-Functional Pseudopotential Approach to Crystal Phase Stability and Electronic Structure

We show that a first-principles nonlocal pseudopotential theory, based on an all-electron density-functional formalism, provides an essentially exact topological separation of both the octet $A^N{B}^{8-N}$ structures and the suboctet $A^N{B}^{P-N}(3\mathrm{}<~P<~6)$ structures for 77 and 56 non-transition-metal compounds, respectively. These pseudopotentials which also yield accurate descriptions of atomic and bulk solid electronic structure have been computed for 68 transition and nontransition elements.