Crystal structure from one-electron theory

H. L. Skriver

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    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
    Issue number4
    Pages (from-to)1909-1923
    Publication statusPublished - 1985

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