Multipolar magnetic ordering in actinide dioxides from ﬁrst-principles calculations
(English)Manuscript (preprint) (Other academic)
The LDA+U method and its multipole decomposition are applied to investigate the ground state of the actinide insulators dioxides UO2 , NpO2 and PuO2 . In case of UO2 , an antifer- romagnetic 3-k type ordering of U moments is identiﬁed as one of the lowest energy solutions, in agreement with experiments and recent calculations. For NpO2 , a magnetic multipolar 3-k ordering of triakontadipoles, with a zero net magnetic moment on Np atoms, is found to be one of the most stable solutions. This is in agreement with recent investigations that predict the triakontadipoles to be the hidden order parameter in NpO2 . Also in case of the non-magnetic insulator PuO2 , the ground-state is predicted to be described by a multipolar 1-k ordering of triakontadipoles associated with a magnetization density that integrates to zero on Pu sites.
strongly correlated electrons, electronic structure calculations, actinides, dioxides
Condensed Matter Physics
Research subject Physics of Matter
IdentifiersURN: urn:nbn:se:uu:diva-132065OAI: oai:DiVA.org:uu-132065DiVA: diva2:356796