LocalizeddStates for Pseudopotential Calculations: Application to the Alkaline-Earth Metals
- 15 December 1972
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 6 (12), 4445-4458
- https://doi.org/10.1103/physrevb.6.4445
Abstract
A procedure for constructing very localized basis states for generalized pseudopotential calculations is suggested and applied to the alkaline-earth metals calcium, strontium, and barium. Unlike the states of the free ion or atom, these localized states do not significantly overlap their neighbors in the metal. They also appear to lead to more accurate estimates of the hybridization. Form factors and energy-wave-number characteristics are calculated and used to study the effects of hybridization on representative physical properties of the alkaline earths. In general, hybridization is found to make important contributions to the liquid-metal resistivity and the low-temperature-phase stability, but not to the binding energy nor to the phonon frequencies. A preliminary calculation also suggests that the fcc-bcc phase transitions in calcium and strontium can be understood in terms of the generalized pseudopotential theory.
Keywords
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