Coordination-driven magnetic-to-nonmagnetic transition in manganese-doped silicon clusters
Coordination-driven magnetic-to-nonmagnetic transition in manganese-doped silicon clusters
复制标题
锰掺杂硅团簇中配位驱动的磁性到非磁性转变
DOI：
10.1103/physrevb.88.115425
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发表时间：
2013
影响因子：
3.7
通讯作者：
J.T. Lau
中科院分区：
文献类型：
--
作者：
V. Zamudio-Bayer;L. Leppert;K. Hirsch;A. Langenberg;J. Rittmann;M. Kossick;M. Vogel;R. Richter;A. Terasaki;T. Möller;B. v. Issendorff;S. Kümmel;J.T. Lau
一个单一的锰杂质与硅的相互作用进行了分析，在实验和理论相结合的研究锰掺杂硅团簇的电子，磁性和结构特性。从外到内掺杂的结构转变与3电子离域和高自旋态的淬灭相一致。对于所有的几何结构的调查，我们发现的磁矩与锰的配位数和最近邻距离的相关性。这一观察结果可以推广到锰点缺陷在体硅，其磁矩属于所观察到的磁到磁过渡，因此反应非常敏感的变化，在当地的几何形状。结果表明，适当的晶格膨胀可以稳定锰掺杂硅中的高自旋态。
The interaction of a single manganese impurity with silicon is analyzed in a combined experimental and theoretical study of the electronic, magnetic, and structural properties of manganese-doped silicon clusters. The structural transition from exohedral to endohedral doping coincides with 3electron delocalization and a quenching of high-spin states. For all geometric structures investigated, we find a correlation of the magnetic moment with the manganese coordination number and nearest-neighbor distance. This observation can be generalized to manganese point defects in bulk silicon, whose magnetic moments fall within the observed magnetic-to-nonmagnetic transition, and therefore react very sensitively to changes in the local geometry. The results indicate that high-spin states in manganese-doped silicon could be stabilized by an appropriate lattice expansion.