Crystal structure from one-electron theory

H. L. Skriver

    Research output: Contribution to journalJournal articleResearchpeer-review

    Abstract

    The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated by the theory, the predicted crystal structures are in accord with experiment in all cases except 79Au. In addition, they have investigated the effect of pressure upon the alkali metals (3Li, 11Na, 37Rb, 55Cs) and selected lanthanide metals (57La, 58Ce, 71Lu) and actinide metals (90Th, 91Pa). In these cases the theory gives accurate predictions of the stability of the closed-packed structures but is found to be less accurate for open structures such as α-U
    Original languageEnglish
    JournalPhysical Review B
    Volume31
    Issue number4
    Pages (from-to)1909-1923
    ISSN2469-9950
    DOIs
    Publication statusPublished - 1985

    Cite this

    Skriver, H. L. / Crystal structure from one-electron theory. In: Physical Review B. 1985 ; Vol. 31, No. 4. pp. 1909-1923.
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    abstract = "The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated by the theory, the predicted crystal structures are in accord with experiment in all cases except 79Au. In addition, they have investigated the effect of pressure upon the alkali metals (3Li, 11Na, 37Rb, 55Cs) and selected lanthanide metals (57La, 58Ce, 71Lu) and actinide metals (90Th, 91Pa). In these cases the theory gives accurate predictions of the stability of the closed-packed structures but is found to be less accurate for open structures such as α-U",
    author = "Skriver, {H. L.}",
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    language = "English",
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    Crystal structure from one-electron theory. / Skriver, H. L.

    In: Physical Review B, Vol. 31, No. 4, 1985, p. 1909-1923.

    Research output: Contribution to journalJournal articleResearchpeer-review

    TY - JOUR

    T1 - Crystal structure from one-electron theory

    AU - Skriver, H. L.

    PY - 1985

    Y1 - 1985

    N2 - The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated by the theory, the predicted crystal structures are in accord with experiment in all cases except 79Au. In addition, they have investigated the effect of pressure upon the alkali metals (3Li, 11Na, 37Rb, 55Cs) and selected lanthanide metals (57La, 58Ce, 71Lu) and actinide metals (90Th, 91Pa). In these cases the theory gives accurate predictions of the stability of the closed-packed structures but is found to be less accurate for open structures such as α-U

    AB - The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated by the theory, the predicted crystal structures are in accord with experiment in all cases except 79Au. In addition, they have investigated the effect of pressure upon the alkali metals (3Li, 11Na, 37Rb, 55Cs) and selected lanthanide metals (57La, 58Ce, 71Lu) and actinide metals (90Th, 91Pa). In these cases the theory gives accurate predictions of the stability of the closed-packed structures but is found to be less accurate for open structures such as α-U

    U2 - 10.1103/PhysRevB.31.1909

    DO - 10.1103/PhysRevB.31.1909

    M3 - Journal article

    VL - 31

    SP - 1909

    EP - 1923

    JO - Physical Review B (Condensed Matter and Materials Physics)

    JF - Physical Review B (Condensed Matter and Materials Physics)

    SN - 1098-0121

    IS - 4

    ER -