Pseudopotential calculation of the ground-state properties of ferromagnetic bcc iron
Published
Journal Article
We report the first use of parameter-free norm-conserving pseudopotentials for a strongly spin-polarized material, ferromagnetic bcc iron. Ground-state properties such as the equilibrium lattice constant, magnetic moment, and bulk modulus are calculated within the local-density-functional approximation and agree within a few percent with experiments. The deviations are, however, significantly larger than what is typically found for materials with s,p electrons. © 1983 The American Physical Society.
Full Text
Duke Authors
Cited Authors
- Greenside, HS; Schlüter, MA
Published Date
- January 1, 1983
Published In
Volume / Issue
- 27 / 5
Start / End Page
- 3111 - 3114
International Standard Serial Number (ISSN)
- 0163-1829
Digital Object Identifier (DOI)
- 10.1103/PhysRevB.27.3111
Citation Source
- Scopus