二氧化镎多极有序的第一性原理理论
First-Principles Theory of Multipolar Order in Neptunium Dioxide
摘要：
通过非共线局域密度近似+ $U$（LDA+ $U$）方法，给出了NpO $_2$中多极有序和超交换的第一性原理、材料特异性理论.我们的计算提供了一个精确的微观描述的三重- $q$ -antiferro有序相在没有任何偶极距。我们发现，虽然最常见的非偶极自由度（例如，电四极子和磁八极子）在有序相中是活跃的，通常被忽略的高阶多极子（电十六极子和磁三重偶极子）具有至少同等显著的效果。
英文摘要：
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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