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Noncollinear magnetic order in U_3Bi_4

机译:U_3Bi_4中的非共线磁阶

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摘要

Results are presented of calculations of the magnetic properties of U_3Bi_4 in the framework of the local density functional approximation (LDA). The calculations are carried out with a modified version of the augmented spherical wave (ASW) method that takes into account self-consistently the noncollinearity of the magnetization inside the atomic spheres and uses the full shape, instead of the spherically symmetric, intra-atornic potential. The new technique is discussed. The calculations for U_3Bi_4 are put into the larger context of the series of compounds U_3X_4 (X P, As, Sb, Hi) which allows us to exhibit important trends in their magnetic properties. Thus we discuss in particular: the variation of the magnitude of the magnetic moment, the change of the direction of the magnetization axis and the regularities of the magnetocrystalline anisotropy in the series. We argue that U_3Bi_4, just as the other compounds in the series, belongs to Cr class of systems for which the noncollinearity of the magnetic structure is a necessary consequence of the symmetry of the system. The latter is analyzed and related to the results of the first-principles calculations of the complex magnetic structure in U_3Bi_4. We compare our results with other calculations and with available experimental data.
机译:在局部密度泛函近似(LDA)的框架内给出了U_3Bi_4磁性能的计算结果。计算是使用增强型球形波(ASW)方法的改进版本进行的,该方法自洽地考虑了原子球内部磁化强度的非共线性,并使用完整形状,而不是球形对称的内部原子能。讨论了新技术。 U_3Bi_4的计算被放到一系列化合物U_3X_4(X P,As,Sb,Hi)的较大范围内,这使我们能够展示其磁性能的重要趋势。因此,我们特别讨论:磁矩大小的变化,磁化轴方向的变化以及磁晶各向异性的规律。我们认为,与该系列中的其他化合物一样,U_3Bi_4属于Cr类系统,磁性结构的非共线性是系统对称性的必然结果。分析了后者,并将其与U_3Bi_4中的复磁结构的第一性原理计算的结果相关。我们将结果与其他计算结果和可用的实验数据进行比较。

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