First-Principles Theory of Multipolar Order in Neptunium Dioxide - Condensed Matter > Strongly Correlated ElectronsReport as inadecuate




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Abstract: We provide a first-principle, materials-specific theory of multipolar orderand superexchange in NpO$ 2$ by means of a non-collinear local-densityapproximation +$U$ LDA+$U$ method. Our calculations offer a precisemicroscopic description of the triple-$q$-antiferro ordered phase in theabsence of any dipolar moment. We find that, while the most common non-dipolardegrees of freedom e.g., electric quadrupoles and magnetic octupoles areactive in the ordered phase, both the usually neglected higher-order multipoleselectric hexadecapoles and magnetic triakontadipoles have at least an equallysignificant effect.



Author: Michi-To Suzuki, Nicola Magnani, Peter M. Oppeneer

Source: https://arxiv.org/







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