Computing conductances of tunnel junctions by the Korringa–Kohn–Rostoker method: formulation and test of a Green function approach
Computing conductances of tunnel junctions by the Korringa–Kohn–Rostoker method: formulation and test of a Green function approach
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通过 Korringa-Kohn-Rostoker 方法计算隧道连接处的电导：格林函数方法的制定和测试
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
P. Bruno
中科院分区：
文献类型：
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作者：
J. Henk;A. Ernst;K. Saha;P. Bruno
介绍了一种在Landauer-Büttiker电子输运理论框架内计算隧道结电导的方法，并将其公式化为用于电子结构计算的KKR方法。在一般性地介绍了该方法背后的想法之后，与其他方法，即“Bloch波的传输”方法和基于Kubo-Greenwood公式的电导率张量的方法进行了测试和比较，揭示了所提出的方法的高精度和鲁棒性，从而证明了其适用于最先进的自旋相关弹道输运计算。该方法基于绿色函数，具有灵活性，易于在现有的KKR程序中实现。
An approach to computing conductances of tunnel junctions within the framework of the Landauer–Büttiker theory for electronic transport is introduced and formulated for the Korringa–Kohn–Rostoker (KKR) method for electronic-structure calculations. After a general introduction to the idea behind the approach, tests and comparisons with other methods, namely a ‘transmission of Bloch-waves’ approach and an approach based on the Kubo–Greenwood formula for the conductivity tensor, reveal a high accuracy and robustness of the proposed method, thus proving its suitability for state-of-the-art computations of spin-dependent ballistic transport. Based on Green functions, it is flexible and can easily be implemented in present KKR computer codes.