Total-energy local-spin-density approach to structural and electronic properties of ferromagnetic iron

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

Research output: Contribution to journalArticle

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Abstract

Structural properties of bcc iron have been obtained from total-energy electronic-structure calculations performed as a function of lattice constant with the use of the full-potential linearized augmented-plane-wave method and the local-spin-density approximation. The calculated equilibrium lattice constant is 5.23 a.u. (3% less than the experimental value), the cohesive energy is 6.56 eV, and the bulk modulus is 2.4 Mbar. Electronic band structures, density of states, and the Fermi surface at the calculated equilibrium lattice constant are presented, and comparisons are made with other calculations and with de Haasvan Alphen data. These results show that the overall agreement with experiment for electronic and magnetic properties computed at the calculated equilibrium lattice constant is as good as that obtained for calculations at the experimental lattice constant. The self-consistent potential at the equilibrium lattice constant has also been used to compute unoccupied energy bands up to 70 eV above the Fermi level.

Original languageEnglish
Pages (from-to)7603-7611
Number of pages9
JournalPhysical Review B
Volume31
Issue number12
DOIs
Publication statusPublished - 1985

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Electronic properties
Lattice constants
Structural properties
Iron
iron
electronics
Band structure
energy
Fermi surface
Fermi level
bulk modulus
Fermi surfaces
Electronic structure
energy bands
Magnetic properties
plane waves
Elastic moduli
electronic structure
magnetic properties
approximation

ASJC Scopus subject areas

  • Condensed Matter Physics

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Total-energy local-spin-density approach to structural and electronic properties of ferromagnetic iron. / Hathaway, K. B.; Jansen, H. J F; Freeman, Arthur J.

In: Physical Review B, Vol. 31, No. 12, 1985, p. 7603-7611.

Research output: Contribution to journalArticle

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