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Energy band calculations were performed for Ce, Pr and Nd. The normal local-spin-density approximation to exchange and correlation for the potential is used, but spin-orbit coupling and a newly developed additional contribution to the 4f eigenvalue splittings, arising from orbital polarisation of the 4f electrons, are also included. This procedure represents the application of all three of Hund's rules in the solid state. The observed volume collapses of the light rare earth metals are described correctly by theory.

Additional information

Authors: ERIKSSON O, University of Uppsala, Department of Physics, Uppsala (SE);JOHANSSON B, University of Uppsala, Department of Physics, Uppsala (SE);BROOKS M S S, JRC Karlsruhe (DE)
Bibliographic Reference: Article: Physical Review B, Vol. 41 (1990) No. 10, pp. 7311-7314
Record Number: 199110320 / Last updated on: 1994-12-02
Original language: en
Available languages: en
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