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Effects of electronic correlations and magnetic field on a molecular ring out of equilibrium

机译：电子相关性和磁场对不平衡分子环的影响

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摘要

We study the effects of electron-electron interactions on the steady-state characteristics of a hexagonal molecular ring in a magnetic field as a model for a benzene molecular junction. The system is driven out of equilibrium by applying a bias voltage across two metallic leads. We employ a model Hamiltonian approach to evaluate the effects of on-site as well as nearest-neighbor density-density-type interactions in a physically relevant parameter regime. Results for the steady-state current, charge density, and magnetization in three different junction setups (para, meta, and ortho) are presented. Our findings indicate that interactions beyond the mean-field level renormalize voltage thresholds as well as current plateaus. Electron-electron interactions lead to substantial charge redistribution as compared to the mean-field results. We identify a strong response of the circular current on the electronic structure of the metallic leads. Our results are obtained by steady-state cluster perturbation theory, a systematically improvable approximation to study interacting molecular junctions out of equilibrium, even in magnetic fields. Within this framework, general expressions for the current, charge density, and magnetization in the steady state are derived. The method is flexible and fast and can straightforwardly be applied to effective models as obtained from ab initio calculations.
机译：我们研究电子-电子相互作用对磁场中六角形分子环的稳态特性的影响，作为苯分子结的模型。通过在两个金属引线之间施加偏置电压，使系统失去平衡。我们采用模型哈密顿方法评估物理相关参数体系中的现场以及最近邻的密度-密度类型相互作用。给出了三种不同结设置（对位，间位和邻位）中的稳态电流，电荷密度和磁化强度的结果。我们的发现表明，超出平均场水平的相互作用会使电压阈值以及电流平稳期重新标准化。与平均场结果相比，电子-电子相互作用导致大量的电荷重新分布。我们发现圆形电流对金属引线的电子结构有很强的响应。我们的结果是通过稳态簇扰动理论获得的，该理论是系统可改进的近似方法，用于研究即使在磁场中也不相互作用的相互作用的分子结。在此框架内，可以得出稳态下电流，电荷密度和磁化强度的一般表达式。该方法灵活，快速，可以直接用于从头算得到的有效模型。

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