Structural properties of ferromagnetic bcc iron

A failure of the local-spin-density approximation

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

Research output: Contribution to journalArticle

53 Citations (Scopus)

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
Pages (from-to)6177-6179
Number of pages3
JournalPhysical Review B
Volume30
Issue number10
DOIs
Publication statusPublished - 1984

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Lattice constants
Structural properties
Iron
iron
Magnetic moments
approximation
bulk modulus
Electronic structure
Density functional theory
plane waves
magnetic moments
Elastic moduli
density functional theory
electronic structure
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Structural properties of ferromagnetic bcc iron : A failure of the local-spin-density approximation. / Jansen, H. J F; Hathaway, K. B.; Freeman, Arthur J.

In: Physical Review B, Vol. 30, No. 10, 1984, p. 6177-6179.

Research output: Contribution to journalArticle

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