Title: First-principles theory of multipolar order in neptunium dioxide
Authors: SUZUKI M.-T.MAGNANI NicolaOPPENEER P. M.
Citation: PHYSICAL REVIEW B vol. 82 no. 24 p. 241103-1 - 241103-4
Publisher: AMER PHYSICAL SOC
Publication Year: 2010
JRC Publication N°: JRC57886
ISSN: 1098-0121
URI: http://link.aps.org/doi/10.1103/PhysRevB.82.241103
http://publications.jrc.ec.europa.eu/repository/handle/JRC57886
DOI: 10.1103/PhysRevB.82.241103
Type: Articles in Journals
Abstract: We provide a first-principles, materials-specific theory of multipolar order and superexchange in NpO2 by means of a noncollinear local-density approximation +U (LDA+U) method. Our calculations offer a precise microscopic description of the triple-q antiferro ordered phase in the absence of any dipolar moment. We find that, while the most common nondipolar degrees of freedom (e.g., electric quadrupoles and magnetic octupoles) are active in the ordered phase, both the usually neglected higher-order multipoles (electric hexadecapoles and magnetic triakontadipoles) have at least an equally significant effect.
JRC Institute:Institute for Transuranium Elements

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