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首页> 外文期刊>Physical review >First-principles study of the superexchange interaction in (Ga,Mn)V (V=N, P, As, and Sb)
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First-principles study of the superexchange interaction in (Ga,Mn)V (V=N, P, As, and Sb)

机译：（Ga，Mn）V（V = N，P，As和Sb）中超交换相互作用的第一性原理研究

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摘要

Through first-principles Korringa-Kohn-Rostoker calculations combined with the coherent potential approximation, we investigate the superexchange (SE) interaction between closely located Mn ions at the nearest cation sites in the (Ga_(1-x)Mn_x)V (where V indicates column-V elements: N, P, As, and Sb) dilute magnetic semiconductors (DMSs) and the energetics of the Mn clustering and discuss its effect on the stability of the ferromagnetic spin-ordered state of (Ga,Mn)V (thus on the Curie temperature qualitatively) through the calculation of the energy difference between the ferromagnetically spin-ordered state and the disordered state. We find that the superexchange interaction is antiferromagnetic and it is remarkably strong and short range in (Ga, Mn)N, where the interaction energy is calculated to be proportional to x~2. It is found that the SE interaction can compete with the carrier-induced interaction in Ga_(1-x)Mn_xN, when x is large, and is a factor in preventing the room-temperature ferromagnetism of the (Ga_(1-x),Mn_x)N. The tendency toward the Mn clustering in (Ga, Mn)N is suggested to be strong due to its strong short-range spin interactions.
机译：通过第一性原理Korringa-Kohn-Rostoker计算并结合相干势近似，我们研究了在（Ga_（1-x）Mn_x）V（其中V表示V列元素：N，P，As和Sb）稀磁半导体（DMS）和Mn团簇的能量学，并讨论了其对（Ga，Mn）V铁磁自旋有序态的稳定性的影响（因此，通过计算铁磁自旋有序状态和无序状态之间的能量差，可以定性地计算居里温度。我们发现，超交换相互作用是反铁磁性的，并且在（Ga，Mn）N中具有显着的强和短范围，其中相互作用能被计算为与x〜2成正比。发现当x大时，SE相互作用可以与Ga_（1-x）Mn_xN中的载流子诱导的相互作用竞争，并且是防止（Ga_（1-x），室温铁磁性的因素， Mn_x）N。由于（Ga，Mn）N中的Mn团聚趋势很强，这是由于其强烈的短程自旋相互作用。

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