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

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

doi:10.1103/PhysRevB.30.6177

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

Physics and Astronomy

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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 language	English (US)
Pages (from-to)	6177-6179
Number of pages	3
Journal	Physical Review B
Volume	30
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevB.30.6177
State	Published - Jan 1 1984

ASJC Scopus subject areas

Condensed Matter Physics

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10.1103/PhysRevB.30.6177

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title = "Structural properties of ferromagnetic bcc iron: A failure of the local-spin-density approximation",

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.",

author = "Jansen, {H. J.F.} and Hathaway, {K. B.} and Freeman, {Arthur J}",

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AU - Jansen, H. J.F.

AU - Hathaway, K. B.

AU - Freeman, Arthur J

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N2 - 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.

AB - 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.

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

Abstract

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