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Coherent Spin Transport Through a Six-Coordinate FeN6 Spin-Crossover Complex with Two Di erent Spin Con gurations
Yue Gu,Jing Huang*,Yu-jie Hu,Qun-xiang Li*
Author NameAffiliationE-mail
Yue Gu Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Jing Huang* School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, China jhuang@ustc.edu.cn 
Yu-jie Hu Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Qun-xiang Li* Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, ChinaHefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech- nology of China, Hefei 230026, China liqun@ustc.edu.cn 
Abstract:
Due to the magnetic bistability, single-molecule spin-crossover (SCO) complexes have been considered to be the most promising building blocks for molecular spintronic devices. Here, we explore the SCO behavior and coherent spin transport properties of a six-coordinate FeN6 complex with the low-spin (LS) and high-spin (HS) states by performing extensive first-principles calculations combined with non-equilibrium Green’s function technique. Theoretical results show that the LS?HS spin transition via changing the metal-ligand bond lengths can be realized by external stimuli, such as under light radiation in experiments. According to the calculated zero-bias transmission coefficients and density of states as well as the I-V curves under small bias voltages of FeN6 SCO complex with the LS and HS states sandwiched between two Au electrodes, we find that the examined molecular junction can act as a molecular switch, tuning from the OFF (LS) state to the ON (HS) state. Moreover, the spin-down electrons govern the current of the HS molecular junction, and this observed perfect spin-filtering effect is not sensitive to the detailed anchoring structure. These theoretical findings highlight this examined six-coordinate FeN6 SCO complex for potential applications in molecular spintronics.
Key words:  Transport, Molecular switch, Spin-filtering, Electronic structure, Firstprinciples
FundProject:
六配位FeN6自旋翻转化合物的自旋输运特性
顾 玥,黄 静*,胡玉洁,李群祥*
摘要:
本文采用第一性原理计算和非平衡格林函数方法,研究了六配位FeN6的自旋输运特性. 理论计算结果表明在外场(如光辐射)作用下通过改变配体与磁芯间键长来实现磁体的高低自旋之间的转换. 基于计算得到的透射谱和伏安曲线,发现通过高自旋态分子结的电流显著大于低自旋态磁体,且通过高自旋态分子结的输运特性由自旋向下的电子提供主要贡献. 理论预测出来的分子开关和自旋过滤效应表明此类铁基六配体自旋翻转化合物可用于分子自旋电子学器件设计.
关键词:  输运,分子开关,自旋过滤,电子结构,第一性原理
DOI:10.1063/1674-0068/cjcp1905104
分类号: