Ground-state properties of third-row elements with nonlocal density functionals

Journal Article · Sat Jul 15 04:00:00 EDT 1989 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.40.1997· OSTI ID:5890157

Bagno, P; Jepsen, O; Gunnarsson, O

The cohesive energy, the lattice parameter, and the bulk modulus of third-row elements are calculated using the Langreth-Mehl-Hu (LMH), the Perdew-Wang (PW), and the gradient expansion functionals. The PW functional is found to give somewhat better results than the LMH functional and both are found to typically remove half the errors in the local-spin-density (LSD) approximation, while the gradient expansion gives worse results than the local-density approximation. For Fe both the LMH and PW functionals correctly predict a ferromagnetic bcc ground state, while the LSD approximation and the gradient expansion predict a nonmagnetic fcc ground state.

• Research Organization: Max-Planck-Institut fur Festkorperforschung, Postfach 80 06 65, D-7000 Stuttgart 80, West Germany(DE)
• OSTI ID: 5890157
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 40:3; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
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CRYSTAL STRUCTURE
CUBIC LATTICES
DENSITY
ELEMENTS
ENERGY LEVELS
FERROMAGNETISM
GROUND STATES
IRON
LATTICE PARAMETERS
MAGNETISM
METALS
PHYSICAL PROPERTIES
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VANADIUM