Ground-state properties of third-row elements with nonlocal density functionals
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
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), Vol. 40:3
- Country of Publication:
- United States
- Language:
- English
Similar Records
First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximations
Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory
Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids
Journal Article
·
Sat Feb 15 00:00:00 EST 1992
· Physical Review, B: Condensed Matter; (United States)
·
OSTI ID:5890157
Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory
Journal Article
·
Fri Mar 15 00:00:00 EST 1991
· Physical Review, B: Condensed Matter; (USA)
·
OSTI ID:5890157
Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids
Journal Article
·
Mon Jan 01 00:00:00 EST 1996
· Physical Review, B: Condensed Matter
·
OSTI ID:5890157
+1 more
Related Subjects
36 MATERIALS SCIENCE
CALCIUM
PHYSICAL PROPERTIES
COPPER
IRON
VANADIUM
BCC LATTICES
DENSITY
FERROMAGNETISM
GROUND STATES
LATTICE PARAMETERS
ALKALINE EARTH METALS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELEMENTS
ENERGY LEVELS
MAGNETISM
METALS
TRANSITION ELEMENTS
360104* - Metals & Alloys- Physical Properties
CALCIUM
PHYSICAL PROPERTIES
COPPER
IRON
VANADIUM
BCC LATTICES
DENSITY
FERROMAGNETISM
GROUND STATES
LATTICE PARAMETERS
ALKALINE EARTH METALS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELEMENTS
ENERGY LEVELS
MAGNETISM
METALS
TRANSITION ELEMENTS
360104* - Metals & Alloys- Physical Properties