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

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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
Issue number10
Publication statusPublished - 1984


ASJC Scopus subject areas

  • Condensed Matter Physics

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