Crystal field levels in lanthanide systems
2001 (English)In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, Vol. 226-230, no Part 1, 1027-1028 p.Article in journal (Refereed) Published
Crystalfieldlevels in lanthanide compounds have been calculated by first-principles theory, combining the strength of the standard model for rare earths in treating the localized 4f electrons and the power of Density Functional Theory in describing the, weakly correlated, delocalized, electrons. The stability of our calculations has been checked against changes of the constraints in the Full Potential-LMTO implementation. The assumption of weak 4f–4f inter-atomic interactions has also been checked by means of supercell calculations. Suggestions for the treatment of magnetic systems on a similar basis are given.
Place, publisher, year, edition, pages
2001. Vol. 226-230, no Part 1, 1027-1028 p.
Crystal field, Rare earths, Theory
IdentifiersURN: urn:nbn:se:uu:diva-91743DOI: 10.1016/S0304-8853(00)00901-XOAI: oai:DiVA.org:uu-91743DiVA: diva2:164574