First-Principles Theory of Multipolar Order in Neptunium Dioxide

Details First-Principles Theory of Multipolar Order in Neptunium Dioxide First-Principles Theory of Multipolar Order in Neptunium Dioxide

2010-05-04

arxiv.org/abs/1005.0636v1

Phys. Rev. B 82, 241103 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures

Scientific paper

10.1103/PhysRevB.82.241103

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.

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