Magnetism in binary and encapsulated Co-Mn clusters

A. M. Asaduzzaman; J. A. Blackmail

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Magnetism in binary and encapsulated Co-Mn clusters

机译：二元和封装的Co-Mn团簇中的磁性

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Two types of Co-Mn clusters are investigated in calculations within the framework of density-functional theory. First, we consider Co clusters with 19 and 38 atoms and study the effect on the magnetization of single and double substitution by Mn atoms. In all cases the preferred configurations have the Mn aligning parallel with the Co moments resulting in an enhancement of the cluster magnetization that is consistent with experimental observation. Second, we consider Co clusters encapsulated in a shell of Mn and again examine the effect of the Mn on the Co magnetization. The Co moment at the center of the core is somewhat smaller than that of bulk Co while the net moment on the Co atoms at the interface with the Mn is significantly reduced. A reduction in the Co moment is also observed in experimental measurements. In order to match the level of reduction seen experimentally, it is necessary to postulate some degree of alloying.

机译：在密度泛函理论的框架内，在计算中研究了两种类型的Co-Mn团簇。首先，我们考虑具有19和38个原子的Co团簇，并研究锰原子对单取代和双取代的磁化作用的影响。在所有情况下，优选的构型均具有与Co矩平行的Mn取向，从而使团簇磁化强度增强，这与实验观察一致。其次，我们考虑将Co团簇封装在Mn的壳中，然后再次检查Mn对Co磁化的影响。芯中心的Co矩比块状Co的Co矩略小，而与Mn界面处的Co原子上的净矩显着降低。在实验测量中还观察到Co矩的减小。为了匹配实验中看到的还原水平，必须假定一定程度的合金化。

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来源
《Physical review》 |2010年第13期|p.134417.1-134417.9|共9页
作者
A. M. Asaduzzaman; J. A. Blackmail;
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作者单位

Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH, United Kingdom,Department of Chemistry, University of Manitoba, Winnipeg, MB, Canada R3T 2N2;

rnDepartment of Physics and Astronomy, University of Leicester, Leicester LE1 7RH, United Kingdom,Department of Physics, University of Reading, Reading RG6 6AF, United Kingdom;

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正文语种 eng
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electronic and magnetic properties of clusters; antiferromagnetics;

机译：团簇的电子和磁性反铁磁;

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Magnetism in binary and encapsulated Co-Mn clusters

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