Element-specific analysis of the magnetic anisotropy in Mn-based antiferromagnetic alloys from first principles

S. Khmelevskyi; A. B. Shick; P. Mohn

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Element-specific analysis of the magnetic anisotropy in Mn-based antiferromagnetic alloys from first principles

机译：基于第一性原理的Mn基反铁磁合金中磁各向异性的元素特定分析

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The magnetic anisotropy energy (MAE) and element-specific contributions to the MAE have been studied for Mn-based antiferromagnetic alloys with layered Ll_0 structure within the framework of the local spin-density approximation and the fully relativistic torque method. It is found that the contribution to the total MAE from nonmagnetic 3d and 4d elements in MnNi and MnPd alloys are comparable to the contribution of the magnetic Mn atoms. In the 3d-5d Mnlr and the 4d-5d MnRh alloys the Ir and Rh contributions are found to be dominating. The origin of this nonzero contribution into the MAE from the atom with zero spin moment is linked to the nontrivial atomic spin density distribution, which gives a zero moment only on average. We also find and discuss the strong dependence of the total and element-specific contributions to the MAE on the state of magnetic order.

机译：在局部自旋密度近似和完全相对论转矩方法的框架内，研究了具有层状Ll_0结构的Mn基反铁磁合金的磁各向异性能（MAE）及其对MAE的特定贡献。已经发现，MnNi和MnPd合金中非磁性3d和4d元素对总MAE的贡献与磁性Mn原子的贡献相当。在3d-5d Mnlr和4d-5d MnRh合金中，Ir和Rh的贡献占主导地位。非零自旋矩从MAE到MAE的这种非零贡献的起因与非平凡的原子自旋密度分布有关，后者平均仅提供零矩。我们还发现并讨论了对MAE的总和特定元素贡献对磁序状态的强烈依赖性。

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来源
《Physical review》 |2011年第22期|p.224419.1-224419.6|共6页
作者
S. Khmelevskyi; A. B. Shick; P. Mohn;
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作者单位

Center for Computational Materials Science, Institute of Applied Physics, Vienna University of Technology, Gusshausstrasse 25a,AT-1040 Vienna, Austria,Institite of Physics ASCR, v.v.I, Na Slovance 2, CZ-182 21 Praha 8, Czech Republic;

Institite of Physics ASCR, v.v.I, Na Slovance 2, CZ-182 21 Praha 8, Czech Republic;

Center for Computational Materials Science, Institute of Applied Physics, Vienna University of Technology, Gusshausstrasse 25a,AT-1040 Vienna, Austria;

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正文语种 eng
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关键词
macroscopic quantum phenomena in magnetic systems; antiferromagnetics; magnetic anisotropy;

机译：磁性系统中的宏观量子现象;反铁磁磁各向异性;

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Element-specific analysis of the magnetic anisotropy in Mn-based antiferromagnetic alloys from first principles

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