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  • Reply to a comment: Density functional theory of crystal field quasiparticle excitations and the ab initio calculation of spin Hamiltonian parameters


The comment by Fahnle and Buck draws attention to the fact that there are two entirely different approaches to the crystal field problem currently in use. The approximation that J and M(J) are good quantum numbers is essentially that the molecular field is dominant and is good for rare earths with large magnetic moments and small crystal fields. In this approximation, it is indeed true that pure rotations may be used in ab initio calculations of the crystal field parameters. However, it is difficult to apply such calculations to the more general case of a small molecular field. Compounds were deliberately chosen with singlet ground states so that the molecular field would be zero, ensuring that crystal field states be the ground and excited states of the system - the strong crystal field limit. The large molecular field approximation may be reproduced by application of a large field, enabling comparison with other work. Such calculations are at present being done and will be reported in due course.

Additional information

Authors: BROOKS M S S, JRC Karlsruhe (DE);ERIKSSON O, University of Uppsala, Institute of Physics, Condensed Matter Theory Group (SE);JOHANSSON B, University of Uppsala, Institute of Physics, Condensed Matter Theory Group (SE);WILLS J M, Los Alamos National Laboratory, Center for Materials Science and Theoretical Division (US)
Bibliographic Reference: Article: Physical Review Letters (1998)
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