掺砷锰团簇的大磁矩及其与掺锰III-V半导体铁磁性的关系
Large Magnetic Moments of Arsenic-Doped Mn Clusters and their Relevance to Mn-Doped III-V Semiconductor Ferromagnetism
摘要：
本文采用广义梯度近似的交换关联能方法，从密度泛函理论出发，研究了砷掺杂锰团簇的电子结构和磁结构。我们发现砷稳定了锰团簇，虽然锰原子之间的铁磁耦合只在磁矩分别为9 $_2$和17 $μ_B$的Mn $_4$ As团簇中发现。对于所有其他尺寸，$x=$ 3，5-10，Mn $_x$ As簇显示亚铁磁耦合。有人建议，如果在低温MBE过程中生长，巨大的磁矩由于铁磁耦合在Mn $_2$ As和Mn $_4$ As集群可以发挥作用的铁磁性和Mn掺杂的III-V族半导体的居里温度的变化上观察到的。
英文摘要：
We report electronic and magnetic structure of arsenic-doped manganese clusters from density-functional theory using generalized gradient approximation for the exchange-correlation energy. We find that arsenic stabilizes manganese clusters, though the ferromagnetic coupling between Mn atoms are found only in Mn$_2$As and Mn$_4$As clusters with magnetic moments 9 $μ_B$ and 17 $μ_B$, respectively. For all other sizes, $x=$ 3, 5-10, Mn$_x$As clusters show ferrimagnetic coupling. It is suggested that, if grown during the low temperature MBE, the giant magnetic moments due to ferromagnetic coupling in Mn$_2$As and Mn$_4$As clusters could play a role on the ferromagnetism and on the variation observed in the Curie temperature of Mn-doped III-V semiconductors.
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