A study of energy dependence and non locality in metallic pseudopotentials

Publisher Website
Google Scholar
Abstract
The variable phase approach to scattering theory has been applied to ionic potentials for Mg++, Al+++ and Ca++ in order to construct non local energy dependent pseudopotentials for these materials. These pseudopotentials as well as ones calculated previously for Li+, Na+ and K+, have been compared with other pseudopotentials by calculating phase shifts and by estimating some KKRZ band structure matrix elements. It is concluded that, for metals which do not contain d or f bands near the Fermi surface, energy independent, non local model potentials are a good approximation; Ca being an example where such an approximation introduces gross errors.