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Electronic conductance via atomic wires: A phase field matching theory approach

机译:通过原子线的电子电导:相场匹配理论方法

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A model is presented for the quantum transport of electrons, across finite atomic wire nanojunctions between electric leads, at zero bias limit. In order to derive the appropriate transmission and reflection spectra, familiar in the Landauer-Büttiker formalism, we develop the algebraic phase field matching theory (PFMT). In particular, we apply our model calculations to determine the electronic conductance for freely suspended monatomic linear sodium wires (MLNaW) between leads of the same element, and for the diatomic copper-cobalt wires (DLCuCoW) between copper leads on a Cu(111) substrate. Calculations for the MLNaW system confirm the correctness and functionality of our PFMT approach. We present novel transmission spectra for this system, and show that its transport properties exhibit the conductance oscillations for the odd-and even-number wires in agreement with previously reported first-principle results. The numerical calculations for the DLCuCoW wire nanojunctions are motivated by the stability of these systems at low temperatures. Our results for the transmission spectra yield for this system, at its Fermi energy, a monotonic exponential decay of the conductance with increasing wire length of the Cu-Co pairs. This is a cumulative effect which is discussed in detail in the present work, and may prove useful for applications in nanocircuits. Furthermore, our PFMT formalism can be considered as a compact and efficient tool for the study of the electronic quantum transport for a wide range of nanomaterial wire systems. It provides a trade-off in computational efficiency and predictive capability as compared to slower first-principle based methods, and has the potential to treat the conductance properties of more complex molecular nanojunctions.
机译:提出了一个模型,用于在零偏压极限下跨越导线之间的有限原子线纳米结的电子量子传输。为了获得适当的透射光谱和反射光谱,我们开发了代数相场匹配理论(PFMT),这在Landauer-Büttiker形式主义中很熟悉。特别是,我们应用模型计算来确定同一元素的引线之间的自由悬浮单原子线性钠线(MLNaW)以及Cu(111)上的铜引线之间的双原子铜钴线(DLCuCoW)的电子电导。基质。 MLNaW系统的计算确认了我们PFMT方法的正确性和功能性。我们提出了该系统的新型透射光谱,并表明其传输特性显示出奇数和偶数线的电导振荡,与先前报道的第一原理结果一致。 DLCuCoW线纳米结的数值计算是由于这些系统在低温下的稳定性所致。我们的透射光谱结果在费米能量下产生了该系统的电导率,随着铜-钴对线长度的增加,电导率呈单调指数衰减。这是累积效应,将在本工作中详细讨论,并且可能证明对纳米电路中的应用有用。此外,我们的PFMT形式主义可以被认为是研究各种纳米材料线系统电子量子传输的紧凑而有效的工具。与较慢的基于第一原理的方法相比,它在计算效率和预测能力之间进行了权衡,并具有治疗更复杂的分子纳米结的电导特性的潜力。

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