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First-principles theory of multipolar order in neptunium dioxide
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 24, 241103- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 82, no 24, 241103- p.
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Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-148481DOI: 10.1103/PhysRevB.82.241103ISI: 000286897400001OAI: oai:DiVA.org:uu-148481DiVA: diva2:402264
Available from: 2011-03-07 Created: 2011-03-07 Last updated: 2017-12-11Bibliographically approved

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Oppeneer, Peter

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