We discuss the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to be sensitive to magnetic interactions between the Mn atoms. While the standard generalized-gradient-approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization and magnetism is found to solve this longstanding problem. Our calculations also reveal the presence of a magnetic phase in strained $\alpha$-Mn that has been reported previously in experiments. This new phase of strained $\alpha$-Mn exhibits a noncollinear spin structure with large magnetic moments.

中文翻译：

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非共线反铁磁α-Mn中的库仑相关性

我们讨论了元素Mn的磁性和结构自由度之间的相互作用。已显示平衡体积对Mn原子之间的磁相互作用敏感。尽管标准的广义梯度逼近法低估了平衡体积，但发现更精确地处理电子定位和磁效应可以解决这一长期存在的问题。我们的计算还揭示了在应变中存在磁性相$\alpha$-Mn先前已在实验中报道。这个紧张的新阶段$\alpha$-Mn表现出具有大磁矩的非共线自旋结构。