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arXiv 2107.01940cond-mat.mes-hall
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密度泛函理论中的热电输运

Thermoelectric transport within density functional theory

Nahual Sobrino, Florian Eich, Gianluca Stefanucci, Roberto D'Agosta, Stefan Kurth

摘要:

在密度泛函理论的框架下,提出了一种新的描述稳态电子输运和热输运的形式。证明了理论的三个基本变量之间的一一对应关系,即,在结上的密度以及通过结的电流和热流,以及三个基本电势,即,局部电位以及结上的直流偏压和热梯度。因此,该理论的Kohn-Sham系统需要三个交换关联势。在线性响应,新的形式主义导致多体输运系数(包括电和热传导和塞贝克系数)的精确表达式在相应的Kohn-Sham系数和衍生物的交换相关势。将该理论应用于单杂质Anderson模型,通过逆向工程构造了这些衍生物在库仑阻塞区的精确解析参数化。

英文摘要:

A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density on as well as the electrical and heat currents through the junction, and the three basic potentials, i.e., the local potential in as well as the DC bias and thermal gradient across the junction. Consequently, the Kohn-Sham system of the theory requires three exchange-correlations potentials. In linear response, the new formalism leads to exact expressions for the many-body transport coefficients (both electrical and thermal conductances and Seebeck coefficient) in terms of both the corresponding Kohn-Sham coefficients and derivatives of the exchange-correlations potentials. The theory is applied to the Single Impurity Anderson Model, and an accurate analytic parametrization for these derivatives in the Coulomb blockade regime is constructed through reverse engineering.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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