Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-6701
Authors: Maysenhölder, Waldemar
Louie, Steven G.
Cohen, Marvin L.
Title: Cohesive properties of bcc and fcc rubidium from ab initio pseudopotentials
Issue Date: 1985
metadata.ubs.publikation.typ: Zeitschriftenartikel
metadata.ubs.publikation.source: Physical Review, B 31 (1985), S. 1817-1822. URL http://dx.doi.org./10.1103/PhysRevB.31.1817
URI: http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-45628
http://elib.uni-stuttgart.de/handle/11682/6718
http://dx.doi.org/10.18419/opus-6701
Abstract: Total-energy calculations have been performed for Rb at zero temperature using a self-consistent ab initio pseudopotential approach within a local-density-functional scheme. The energy difference between fcc and bcc Rb, and the energy barrier between these structures, are found to be extremely small near the equilibrium volume. Agreement of the calculated cohesive properties of bcc Rb with experimental values is good in view of the softness of the material. A transition from bcc to fcc has been calculated to occur at a pressure of about 52 kbar for T=0 K, which compares favorably with the observed value of 70 kbar for this transition at room temperature.
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