Ab initio study of structural and electronic properties of beryllium

Journal Article · Sat Oct 15 04:00:00 EDT 1983 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.28.4179· OSTI ID:5656962

Chou, M Y; Lam, P K; Cohen, M L

An ab initio calculation of the structural and electronic properties of beryllium is presented. The calculational method used is the self-consistent pseudopotential approach within the local-density-functional scheme. The calculated lattice constants, cohesive energy, bulk modulus, Poisson's ratio, electronic band structure, density of states, and charge density are all in good agreement with the experimental measurements.

• Research Organization: Department of Physics, University of California, Berkeley, California 94720 and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
• OSTI ID: 5656962
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 28:8; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALKALINE EARTH METALS
BERYLLIUM
CHARGE DENSITY
DENSITY
ELASTICITY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY-LEVEL DENSITY
FUNCTIONALS
FUNCTIONS
LATTICE PARAMETERS
MECHANICAL PROPERTIES
METALS
PHYSICAL PROPERTIES
POISSON RATIO
SELF-CONSISTENT FIELD
TENSILE PROPERTIES