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首页> 外文期刊>Physical review >Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions
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Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions

机译：结构弛豫对Fe / MgO（001）隧道结界面和输运特性计算的影响

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摘要

The relaxation of the interface structure of Fe/MgO(100) magnetic tunnel junctions predicted by density-functional theory depends significantly on the choice of exchange and correlation functional. Bader analysis reveals that structures obtained by relaxing the cell with the local spin-density approximation (LSDA) display a different charge transfer than those relaxed with the generalized gradient approximation (GGA). As a consequence, the electronic transport is found to be extremely sensitive to the interface structure. In particular, the conductance for the LSDA-relaxed geometry is about 1 order of magnitude smaller than that of the GGA-relaxed one. Surprisingly, the effect of the exchange and correlation potential within both the LSDA and the GGA has a little effect on the calculated transmission coefficient when applied to the same Fe/MgO/Fe (001) geometry. The high sensitivity of the electronic current to the details of the relaxed interface might explain the discrepancy between the experimental and calculated values of magnetoresistance.
机译：密度泛函理论预测的Fe / MgO（100）磁性隧道结的界面结构弛豫很大程度上取决于交换和相关泛函的选择。 Bader分析显示，通过使用局部自旋密度近似（LSDA）弛豫单元获得的结构与通过广义梯度近似（GGA）弛豫的结构相比显示出不同的电荷转移。结果，发现电子传输对接口结构极其敏感。特别地，与LSDA放松的几何形状相比，LSDA放松的几何形状的电导大约小1个数量级。出乎意料的是，当应用于相同的Fe / MgO / Fe（001）几何形状时，LSDA和GGA内交换和相关势的影响对计算的透射系数几乎没有影响。电流对松弛界面的细节的高灵敏度可能解释了磁阻的实验值和计算值之间的差异。

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