Polarization of an open shell in the presence of spin-orbit coupling
Department of Physics and Astronomy, Uppsala University - Box 516, SE-75120 Uppsala, Sweden, EU
Accepted: 26 April 2011
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.
PACS: 75.10.Lp – Band and itinerant models / 75.10.-b – General theory and models of magnetic ordering / 71.27.+a – Strongly correlated electron systems; heavy fermions
© EPLA, 2011