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