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Fe(II)-NH(a1Δ)N4S2自旋翻转单分子磁体的电子输运性质
杜明丽1, 胡玉洁1, 黄静2, 李群祥1
1.中国科学技术大学, 合肥微尺度物质科学国家研究中心, 合肥 230026;2.安徽建筑大学材料与化工学院, 合肥 230601
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DOI:10.1063/1674-0068/31/cjcp1706117
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Electronic Transport Properties of Spin-Crossover Magnet Fe(II)-N4S2 Complexes
Ming-li Du1, Yu-jie Hu1, Jing Huang2, Qun-xiang Li1
1.Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China;2.School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, China
Abstract:
Spin-crossover (SCO) magnets can act as one of the most possible building blocks in molecular spintronics due to their magnetic bistability between the high-spin (HS) and low-spin (LS) states. Here, the electronic structures and transport properties through SCO magnet Fe(II)-N4S2 complexes sandwiched between gold electrodes are explored by performing extensive density functional theory calculations combined with non-equilibrium Green's function formalism. The optimized Fe-N and Fe-S distances and predicted magnetic moment of the SCO magnet Fe(II)-N4S2 complexes agree well with the experimental results. The reversed spin transition between the HS and LS states can be realized by visible light irradiation according to the estimated SCO energy barriers. Based on the obtained transport results, we observe nearly perfect spin- filtering effect in this SCO magnet Fe(II)-N4S2 junction with the HS state, and the corresponding current under small bias voltage is mainly contributed by the spin-down electrons, which is obviously larger than that of the LS case. Clearly, these theoretical findings suggest that SCO magnet Fe(II)-N4S2 complexes hold potential applications in molecular spintronics.
Key words:  Electronic structure  Transport property  Spin-crossover magnet  Spin-filtering effect