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首页> 外文期刊>Physical review >Magnetic phenomena, spin-orbit effects, and Landauer conductance in Pt nanowire contacts: Density-functional theory calculations
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Magnetic phenomena, spin-orbit effects, and Landauer conductance in Pt nanowire contacts: Density-functional theory calculations

机译：铂纳米线接触中的磁性现象，自旋轨道效应和朗道电导：密度泛函理论计算

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摘要

Platinum monatomic nanowires were predicted to spontaneously develop magnetism, involving a sizable orbital moment via spin-orbit coupling, and a colossal magnetic anisotropy. We present here a fully-relativistic (spin-orbit coupling included) pseudopotential density functional calculation of electronic and magnetic properties, and of Landauer ballistic conductance of Pt model nanocontacts consisting of short nanowire segments suspended between Pt leads or tips, represented by bulk planes. Even if short, and despite the nonmagnetic Pt leads, the nanocontact is found to be locally magnetic with magnetization strictly parallel to its axis. Especially under strain, the energy barrier to flip the overall spin direction is predicted to be tens of meV high, and thus the corresponding blocking temperatures large, suggesting the validity of static Landauer ballistic electrical conductance calculations. We carry out such calculations to find that inclusion of spin-orbit coupling and of magnetism lowers the ballistic conductance by about 15÷20% relative to the nonmagnetic case, yielding G ～2G_0 (G_0=2e~2/h), in good agreement with break junction results. The spin filtering properties of this highly unusual spontaneously magnetic nanocontact are also analyzed.
机译：预计铂单原子纳米线会自发发展磁性，包括通过自旋轨道耦合产生相当大的轨道矩以及巨大的磁各向异性。我们在这里提出了一种完全相对论的（包括自旋轨道耦合）伪势密度函数的电子和磁性性质，以及由悬浮在Pt引线或尖端之间的短纳米线段组成的Pt模型纳米触点的Landauer弹道电导，由体平面表示。即使很短，尽管有非磁性的Pt引线，纳米接触仍然是局部磁性的，其磁化强度严格平行于其轴。尤其是在应变下，翻转整个自旋方向的能垒预计为数十meV高，因此相应的阻断温度很大，这表明静态Landauer弹道电导率计算的有效性。我们进行了这样的计算，发现包含自旋轨道耦合和磁性使弹道电导相对于非磁性情况降低了约15÷20％，产生了G〜2G_0（G_0 = 2e〜2 / h），吻合得很好。具有断开连接的结果还分析了这种非常不寻常的自发磁性纳米接触的自旋过滤特性。

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