Electronic and magnetic properties of Mn-doped InP nanowires from first principles
Electronic and magnetic properties of Mn-doped InP nanowires from first principles
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DOI：
10.1103/physrevb.73.235330
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发表时间：
2006-06-01
影响因子：
3.7
通讯作者：
Fazzio, A.
中科院分区：
文献类型：
--
作者：
Schmidt, T. M.;Venezuela, P.;Fazzio, A.
我们用从头算总能量密度泛函方法研究了掺锰InP纳米线的电子、结构和磁性。纳米线是沿[111]方向构筑的，表面的悬挂键已经被氢原子饱和。我们发现，锰原子最有利的能量位置在表面附近。当锰原子处于“块状”位置时，纳米线中的磁性锰-锰耦合是铁磁性的。在这些情况下，我们的结果与主机-p-Mn-d耦合机制是一致的。另一方面，如果至少有一个锰原子位于表面附近，则耦合是反铁磁性的。
We have investigated, using ab initio total energy density-functional calculations, the electronic, structural, and magnetic properties of Mn doped InP nanowires. The nanowires have been constructed along the [111] direction and the dangling bonds on the surface have been saturated by hydrogen atoms. We found that the most energetically favorable position for the Mn atom is near the surface. When the Mn atoms are in "bulklike" positions, the magnetic Mn-Mn coupling in the nanowire is ferromagnetic. In these cases, our results are consistent with a host-p-Mn-d coupling mechanism. On the other hand, if at least one of the Mn atoms is located near the surface, the coupling is antiferromagnetic.