Polarization of an open shell in the presence of spin-orbit coupling
2011 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 94, no 5, 57009- p.Article in journal (Refereed) Published
There exist many f transition metal-based materials, with large orbital degeneracy and relatively strong spin-orbit coupling, that exhibits some multipolar order. We perform first-principles calculations on these systems within DFT method plus on-site Coulomb correction and we discuss the results in terms of polarization of the density occupation matrix. The fact that higher multipole polarizations play a larger role than the spin polarization indicates a breakdown of Hund's rules and we suggest a new complementary set of rules -Katt's rules, valid in case of large spin-orbit coupling interaction.
Place, publisher, year, edition, pages
2011. Vol. 94, no 5, 57009- p.
Spin-orbit interaction, actinides, Hund's rules, correlated electrons, electronic structure calculations
Condensed Matter Physics
Research subject Physics with spec. in Atomic, Molecular and Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-132067DOI: 10.1209/0295-5075/94/57009ISI: 000291033900033OAI: oai:DiVA.org:uu-132067DiVA: diva2:356799