Cohesive properties of bcc and fcc rubidium fromab initiopseudopotentials

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.