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Nonequilibrium spectral functions from multiterminal steady-state density functional theory

机译：多端稳态密度泛函理论的非平衡谱函数

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摘要

Multiterminal transport setups allow one to realize measurements and functionalities (e.g., transistors) of nanoscale systems that are more complex than those of the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for the description of transport through nanoscale junctions with an arbitrary number of leads is developed. In a three-terminal setup and in the ideal STM limit where one of the electrodes (the "STM tip") is effectively decoupled from the junction, the formalism allows one to extract its nonequilibrium spectral function (at arbitrary temperature) while a bias is applied between the other two electrodes. Multiterminal i-DFT is shown to be capable of describing the splitting of the Kondo resonance in an Anderson impurity in the presence of an applied bias voltage, as predicted by numerically exact many-body approaches.
机译：多端子传输装置允许人们实现比简单的两端子装置更复杂的纳米级系统的测量和功能（例如，晶体管）。在这里开发了稳态密度泛函（i-DFT），用于描述通过带有任意数量引线的纳米级结的传输。在三端子设置和理想的STM极限下，其中一个电极（“ STM尖端”）有效地与结点解耦，形式主义允许人们提取其非平衡谱函数（在任意温度下），而偏置为施加在其他两个电极之间。如数值精确的多体方法所预测的，多端i-DFT被证明能够描述在存在偏置电压的情况下，安德森杂质中近藤共振的分裂。

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  • 来源
    《Physical review》 |2019年第8期|085114.1-085114.6|共6页
  • 作者

    Kurth Stefan; Jacob David; Sobrino Nahual; Stefanucci Gianluca;

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    Univ Pais Vasco UPV EHU Dept Fis Mat Nanobio Spect Grp Ave Tolosa 72 E-20018 San Sebastian Spain|Univ Pais Vasco UPV EHU Dept Fis Mat ETSF Ave Tolosa 72 E-20018 San Sebastian Spain|Basque Fdn Sci Ikerbasque Maria Diaz de Haro 3 E-48013 Bilbao Spain|DIPC Paseo Manuel de Lardizabal 4 E-20018 San Sebastian Spain;

    Univ Pais Vasco UPV EHU Dept Fis Mat Nanobio Spect Grp Ave Tolosa 72 E-20018 San Sebastian Spain|Univ Pais Vasco UPV EHU Dept Fis Mat ETSF Ave Tolosa 72 E-20018 San Sebastian Spain|Basque Fdn Sci Ikerbasque Maria Diaz de Haro 3 E-48013 Bilbao Spain;

    Univ Pais Vasco UPV EHU Dept Fis Mat Nanobio Spect Grp Ave Tolosa 72 E-20018 San Sebastian Spain|Univ Pais Vasco UPV EHU Dept Fis Mat ETSF Ave Tolosa 72 E-20018 San Sebastian Spain|DIPC Paseo Manuel de Lardizabal 4 E-20018 San Sebastian Spain;

    Univ Roma Tor Vergata Dipartimento Fis Via Ric Sci 1 I-00133 Rome Italy|ETSF Via Ric Sci 1 I-00133 Rome Italy|INFN Lab Nazl Frascati Via Enrico Fermi 40 I-00044 Frascati Italy;

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