Calculated Structural Phase-Transitions in the Alkaline-Earth Metals

Hans Lomholt Skriver

    Research output: Contribution to journalJournal articleResearchpeer-review

    Abstract

    The local-density approximation and the linear muffin-tin orbital method have been used within the atomic-sphere approximation to calculate structural energy differences for all the alkaline earth metals at zero temperature. At ordinary pressure the calculations predict the crystal structure sequence hcp→fcc→bcc as a function of atomic number. As a function of pressure they predict the structure sequence fcc→bcc→hcp. The structural transitions and the onset of superconductivity under pressure are correlated with the d occupation number.
    Original languageEnglish
    JournalPhysical Review Letters
    Volume49
    Issue number24
    Pages (from-to)1768-1772
    ISSN0031-9007
    DOIs
    Publication statusPublished - 1982

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