First-Principles Theory of Multipolar Order in Neptunium Dioxide

Abstract

We provide a first-principle, materials-specific theory of multipolar order and superexchange in NpO${}_2$ by means of a non-collinear 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 non-dipolar 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.

4 pages, 3 figures

References in corpus (10)

• Implementation of the LDA+U method using the full potential linearized augmented plane wave basis
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• Description of Multipole in f-Electron Systems
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