Xu Ke, Yang Tie, Feng Yu, Ruan Xin, Liu Zhenyan, Liang Guijie, Wang Xiaotian
Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, China.
School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
Nanomaterials (Basel). 2019 Jul 25;9(8):1068. doi: 10.3390/nano9081068.
We present a theoretical study on the adsorption and spin transport properties of magnetic Fe@C using Ab initio calculations based on spin density functional theory and non-equilibrium Green's function techniques. Fe@C tends to adsorb on the bridge sites in the manner of C-C bonds, and the spin-resolved transmission spectra of Fe@C molecular junctions exhibit robust transport spin polarization (TSP). Under small bias voltage, the transport properties of Fe@C are mainly determined by the spin-down channel and exhibit a large spin polarization. When compressing the right electrode, the TSP is decreased, but high spin filter efficiency (SFE) is still maintained. These theoretical results indicate that Fe@C with a large magnetic moment has potential applications in molecular spintronics.
我们基于自旋密度泛函理论和非平衡格林函数技术，采用从头算方法对磁性Fe@C的吸附和自旋输运性质进行了理论研究。Fe@C倾向于以C-C键的方式吸附在桥位上，Fe@C分子结的自旋分辨透射谱表现出很强的输运自旋极化（TSP）。在小偏压下，Fe@C的输运性质主要由自旋向下通道决定，并表现出较大的自旋极化。当压缩右电极时，TSP降低，但仍保持较高的自旋过滤效率（SFE）。这些理论结果表明，具有大磁矩的Fe@C在分子自旋电子学中具有潜在应用。
