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

Abstract

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 ${A}^{N}{B}^{8\ensuremath{-}N}$ structures and the suboctet ${A}^{N}{B}^{P\ensuremath{-}N}(3<~P<~6)$ 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.