铀单硫族化合物的第一性原理研究
First-principles investigation of uranium monochalcogenides
摘要：
本文采用第一性原理研究了铀单硫族化物US、USe、UTe的电子结构和磁性。计算采用了最近发展起来的LDA+U+SO方法，其中库仑相互作用和自旋-轨道相互作用都以旋转不变的形式考虑。讨论了库仑相互作用值的选择问题。计算的[111]易轴与实验观察到的一致。所有铀化合物的电子构型均为5 $f^3$。
英文摘要：
We present first-principles investigation of the electronic structure and magnetic properties of uranium monochalcogenides: US, USe, UTe. The calculations were performed by using recently developed LDA+U+SO method in which both Coulomb and spin-orbit interactions have been taken into account in rotationally invariant form. We discuss the problem of choice of the Coulomb interaction value. The calculated [111] easy axes agree with those experimentally observed. The electronic configuration 5$f^3$ was found for all uranium compounds under investigation.
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