氮稳定Mn团簇的巨磁矩及其与Mn掺杂GaN铁磁性的关系
Giant Magnetic Moments of Nitrogen Stabilized Mn Clusters and Their Relevance to Ferromagnetism in Mn Doped GaN
摘要：
利用基于密度泛函理论的第一性原理计算，我们发现氮的存在可以从根本上改变小Mn团簇的稳定性和磁性.不仅它们的结合能显著增强，而且在Mn位点处的磁矩之间的耦合保持铁磁性，而不管它们的尺寸或形状如何。此外，这些氮稳定的Mn团簇具有巨大的磁矩，从MnN中的4个玻尔磁子到Mn_5N中的22个玻尔磁子。Mn_xN团簇的巨大磁矩可能对Mn掺杂GAN的铁磁性起着关键作用，其居里温度范围很宽（10 K-940 K）。
英文摘要：
Using first principles calculations based on density functional theory, we show that the stability and magnetic properties of small Mn clusters can be fundamentally altered by the presence of nitrogen. Not only are their binding energies substantially enhanced, but also the coupling between the magnetic moments at Mn sites remains ferromagnetic irrespective of their size or shape. In addition, these nitrogen stabilized Mn clusters carry giant magnetic moments ranging from 4 Bohr magnetons in MnN to 22 Bohr magnetons in Mn_5N. It is suggested that the giant magnetic moments of Mn_xN clusters may play a key role in the ferromagnetism of Mn doped GaN which exhibit a wide range (10K - 940K) of Curie temperatures.
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