Published October 15, 1981
| Version v1
Journal article
Ab initio calculation of the static structural properties of Al
Creators
- 1. Department of Physics, University of California at Berkeley, Berkeley, California 94720
Description
The static structural properties of Al are calculated using the self-consistent pseudopotential approach with local-density functional expressions for the exchange and correlation energies. The only input parameter is the atomic number. Calculated values for the lattice constant, bulk modulus, and cohesive energy agree with experimental values within <1%, approx.1%, and approx.7%, respectively
Additional details
Publishing Information
- Journal Title
- Phys. Rev., B: Condens. Matter
- Journal Volume
- 24
- Journal Issue
- 8
- Series
- Phys. Rev., B: Condens. Matter.
- Journal Page Range
- 4224-4229
- ISSN
- 0163-1829
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 13653130
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- ALUMINIUM; BRILLOUIN ZONES; CORRELATIONS; CRYSTAL STRUCTURE; DENSITY; ELASTICITY; EXCHANGE INTERACTIONS; FCC LATTICES; FOURIER TRANSFORMATION; FUNCTIONALS; LATTICE PARAMETERS; SCHROEDINGER EQUATION; SELF-CONSISTENT FIELD; WAVE FUNCTIONS
- Descriptors DEC
- CRYSTAL LATTICES; CUBIC LATTICES; DIFFERENTIAL EQUATIONS; ELEMENTS; EQUATIONS; FUNCTIONS; INTEGRAL TRANSFORMATIONS; INTERACTIONS; MECHANICAL PROPERTIES; METALS; PHYSICAL PROPERTIES; TRANSFORMATIONS; ZONES