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

Alex Zunger; Marvin L. Cohen

doi:10.1103/PhysRevLett.41.53

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

Alex Zunger and Marvin L. Cohen

Phys. Rev. Lett. 41, 53 – Published 3 July 1978

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

Received 28 March 1978

DOI:https://doi.org/10.1103/PhysRevLett.41.53

Authors & Affiliations

Alex Zunger and Marvin L. Cohen

Department of Physics, University of California, Berkeley, California 94720, and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720