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Spin-dependent transport characteristics of Fe met-cars

机译：铁合金汽车的自旋相关运输特性

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Using non-equilibrium Green's function and first-principles calculations we study structural, electronic, and transport properties of Fe_8C_(12) met-car cluster sandwiched between two Au (1 0 0) electrodes. Several orientations were considered for the cluster attached to the gold surface and full structural optimization has been performed for the whole two-probe system. It was found a large current value for the present device and the molecular orientation plays an important role in the conducting behavior of the system. In energetically favorable case the I-V characteristic remains almost linear at low bias voltage (up to 1.5 V). This finding can be attributed to this fact that the transmission coefficient is almost flat around the gold Fermi level since the transmission is dominated by several broad molecular orbitals. We show that the electronic transmission is significantly spin-polarized while its size is large for the C atoms linkage. We also observe and discuss the NDR behavior of this novel molecular device in the range of 1.0-1.5 V for the energetically favorable configuration. The results are rationalized by analyzing the device transmission coefficient and density of states spectra.
机译：使用非平衡格林函数和第一性原理计算，我们研究了夹在两个Au（1 0 0）电极之间的Fe_8C_（12）met-car簇的结构，电子和输运性质。考虑了附着在金表面的簇的几种取向，并且对整个两探针系统进行了完整的结构优化。发现本装置的电流值大，并且分子取向在系统的导电行为中起重要作用。在能量有利的情况下，I-V特性在低偏置电压（最高1.5 V）下几乎保持线性。这一发现可以归因于这样一个事实，即透射系数在金费米能级附近几乎是平坦的，因为透射是由几个宽分子轨道支配的。我们表明电子传输是显着的自旋极化，而它的大小对于C原子键来说却很大。我们还观察并讨论了这种新型分子器件在能量上有利的构型下在1.0-1.5 V范围内的NDR行为。通过分析器件的传输系数和状态光谱密度可以使结果合理化。

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