Magnetic and Cohesive Properties from Cononical Bands

U. K. Poulsen, J. Kollar, O. K. Andersen

    Research output: Contribution to journalLetterResearchpeer-review

    Abstract

    The atomic volumes, the bulk moduli, the magnetizations, the gain susceptibilities and the derivatives of these quantities with respect to pressure have been obtained from first principles for Fe, Ni, Rh, Pd, Ir and Pt at 0K using canonical band theory and the local spin-density approximation for exchange and correlation. The agreement with experiment is surprisingly good. For Fe the calculated ferromagnetic contribution to the pressure is nearly large enough to account for the relative softness and large volume in the BCC phase and it creates an instability in the FCC phase.
    Original languageEnglish
    JournalJournal of Physics F: Metal Physics
    Volume6
    Issue number9
    Pages (from-to)L241-L247
    ISSN0305-4608
    DOIs
    Publication statusPublished - 1976

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