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In this paper it is shown, by carefully examining the change of total energy in constrained variational calculations using the local spin density approximation, that crystal field excitations in rare earths are quasi-particles composed of a 4f excitation plus it's associated cloud of shielding conduction electrons. Total energy calculations, which properly exclude the self-interaction of non-spherical 4f densities, are then used to calculate crystal field energies and the corresponding spin Hamiltonian parameters of TmSb and PrSb, accurately from first principles.

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Authors: BROOK M S S, JRC Karlsruhe (DE);ERIKSSON O, Institute of Physics, University of Uppsala (SE);JOHANSSON B, Institute of Physics, University of Uppsala (SE);WILLS J M, Center for Materials Science and Theoretical Division, Los Alamos National Laboratory (US)
Bibliographic Reference: Article: Physical Review Letters (1997)
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