First Principles Pseudopotential Calculations of Electronic and Atomic Properties of Solid and Liquid Alkali Metals.
Abstract
First principles fully nonlocal pseudopotentials are constructed for the alkali metals Li, Na, and K. The orthogonalization hole contribution to the pseudopotential is treated exactly and comparison with approximate treatments show significant differences. The pseudopotentials are used to calculate various solid and liquid properties of these alkalis. The phonon spectra and elastic shear constants are calculated for the solid metal and are in good agreement with experiment. They are generally within 20% of experiment and in some cases much better agreement is obtained. The liquid structure factor curve, S(q), is calculated using a Monte Carlo technique and the agreement with experiment is excellent. Electrical resistivities of the liquid alkali metals are also calculated using the pseudopotential and computed liquid structure. The electronic transport properties are calculated for the first time, using the same ion potential to determine the theoretical liquid structure and to describe the electron scattering potential in the solid. The results are in reasonable agreement with experiment considering the first principles nature of the calculation. Finally, a pseudo-atom model is suggested as a more appropirate means of describing the core-electron states used in constructing the pseudopotential. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 10, 1978
- Accession Number
- ADA058828
Entities
People
- Richard S. Day
Organizations
- Pennsylvania State University