Ab initio calculations of inelastic transport in atomic/molecular junctions and waveguide effects
Ab initio calculations of inelastic transport in atomic/molecular junctions and waveguide effects
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DOI：
10.1088/0953-8984/20/22/224023
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发表时间：
2008-05
期刊：
影响因子：
--
通讯作者：
Hisao Nakamura
中科院分区：
文献类型：
--
作者：
Hisao Nakamura
为了模拟电子在原子/分子结中的输运，我们提出了一种有效的方法，将非平衡绿色函数理论与密度泛函理论相结合。我们应用我们的方法与金电极的原子金丝和计算弹性和非弹性电导。我们发现，量子限制的电极是一个重要的问题，因为波导效应的电子输运。结果表明，模型电极和接触区域之间的相位因子的重要作用。
To model electron transport through atomic/molecular junctions, we propose an efficient method using nonequilibrium Green’s function theory combined with density functional theory. We have applied our method to atomic gold wire with gold electrodes and calculated elastic and inelastic conductance. We find that quantum confinement of the electrodes is an important issue for electron transport because of waveguide effects. The results show the important role of the phase factors between the modeled electrodes and the contact region.