| 摘要: |
| 根据第一性原理结合非平衡态格林函数理论,研究了氢环境中铁原子结1G0电导的起源.当2个氢原子对称地吸附在铁原子结两边并垂直于传输方向时,铁原子结的电导是1G0.发现自旋向上的电子对电导的贡献要大于自旋向下的电子,这可以从零偏压时的透射谱来理解. |
| 关键词: 原子结 电导 金属 氢 |
| DOI： |
| 分类号: |
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| Conductance of hydrogen-incorporated Fe single-atom junction |
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ZHENG Xiaolong, XIE Yiqun
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College of Mathematics and Sciences,Shanghai Normal University
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| Abstract: |
| We study the origin of the 1G0 conductance of the Fe atom contact in hydrogen environment using first-principle calculations combined with nonequilibrium Green′s function theory.The Fe point contact with two H atoms adsorbed symmetrically and vertically to the transport direction gives rise to the 1G0 conductance.The spin-up channels is found to give a larger contribution to the conductance than the spin-down channels,which is understood from the transmission spectrum at the zero bias voltage. |
| Key words: Atom junction conductance iron hydrogen |
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