Structural properties of ferromagnetic bcc iron: A failure of the local-spin-density approximation

H. J.F. Jansen*, K. B. Hathaway, Arthur J Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

54 Scopus citations

Abstract

The electronic structure and total energy of ferromagnetic bcc iron have been determined theoretically as a function of lattice constant with our numerically very precise, full-potential, linearized-augmented-plane-wave method for three different choices of exchange-correlation functions. Results are presented for equilibrium lattice constant, bulk modulus, and magnetic moment. These results indicate that nonlocal corrections to exchange and correlation are required to local-spin-density-functional theory.

Original languageEnglish (US)
Pages (from-to)6177-6179
Number of pages3
JournalPhysical Review B
Volume30
Issue number10
DOIs
StatePublished - Jan 1 1984

ASJC Scopus subject areas

  • Condensed Matter Physics

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