Cohesive properties of bcc and fcc rubidium from ab initio pseudopotentials

Journal Article · Fri Feb 15 04:00:00 EST 1985 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.31.1817· OSTI ID:6064631

Maysenhoelder, W; Louie, S G; Cohen, M L

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.

• Research Organization: Department of Physics, University of California, Berkeley, California 94720 and Center for Advanced Materials, Lawrence Berkeley Laboratory, Berkeley, California 94720
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6064631
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 31:4; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102 -- Metals & Alloys-- Structure & Phase Studies
360104* -- Metals & Alloys-- Physical Properties
ABSOLUTE ZERO TEMPERATURE
ALKALI METALS
BCC LATTICES
BINDING ENERGY
CORRELATIONS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
DATA
ELEMENTS
ENERGY
ENERGY SYSTEMS
FCC LATTICES
INFORMATION
METALS
NUMERICAL DATA
PHASE TRANSFORMATIONS
POTENTIALS
RUBIDIUM
THEORETICAL DATA
TOTAL ENERGY SYSTEMS
VERY HIGH PRESSURE