| 有机铁磁界面自旋极化接触构型效应 |
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| 引用本文： | 李营,张广平,谢震,张朝,任俊峰,王传奎,胡贵超.有机铁磁界面自旋极化接触构型效应[J].化学物理学报,2016,29(3):344-348. |
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| 作者姓名： | 李营 张广平 谢震 张朝 任俊峰 王传奎 胡贵超 |
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| 作者单位： | 山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014 |
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| 基金项目： | This work was supported by the National Natu-ral Science Foundation of China (No.11374195 and No.11405098), the Natural Science Foundation of Shandong Province (No.ZR2014AM017), the Taishan Scholar Project of Shandong Province, and the Excel-lent Young Scholars Research Fund of Shandong Nor-mal University. |
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| 摘 要： | 基于第一性原理,研究了三种不同的接触构型垂直吸附在镍表面的苯双硫分子的界面自旋极化.结果表明界面自旋极化强烈依赖于接触构型,接触构型的变化可使自旋极化由正值变为负值.通过分析投影态密度,发现界面处镍原子的3d轨道与硫原子的sp3杂化轨道发生了轨道杂化.模拟机械可控断裂结实验中的界面吸附构型,根据计算的界面自旋极化,利用Julliere模型得到磁电阻约为27%,与实验测量结果较为符合.
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| 关 键 词： | 有机自旋电子学 自旋极化 界面 接触构型 |
| 收稿时间： | 2015/11/11 0:00:00 |
| 修稿时间： | 2016/1/25 0:00:00 |
Spin Polarization at Organic-Ferromagnetic Interface: E ect of Contact Con guration |
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| Ying Li,Guang-ping Zhang,Zhen Xie,Zhao Zhang,Jun-feng Ren,Chuan-kui Wang and Gui-chao Hu.Spin Polarization at Organic-Ferromagnetic Interface: E ect of Contact Con guration[J].Chinese Journal of Chemical Physics,2016,29(3):344-348. |
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| Authors: | Ying Li Guang-ping Zhang Zhen Xie Zhao Zhang Jun-feng Ren Chuan-kui Wang and Gui-chao Hu |
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| Institution: | School of Physics and Electronics, Shandong Normal University, Jinan 250014, China,School of Physics and Electronics, Shandong Normal University, Jinan 250014, China,School of Physics and Electronics, Shandong Normal University, Jinan 250014, China,School of Physics and Electronics, Shandong Normal University, Jinan 250014, China,School of Physics and Electronics, Shandong Normal University, Jinan 250014, China,School of Physics and Electronics, Shandong Normal University, Jinan 250014, China and School of Physics and Electronics, Shandong Normal University, Jinan 250014, China |
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| Abstract: | Based on ab initio theory, the interfacial spin polarization of a benzene-dithiolate molecule vertically adsorbed on a nickel surface is investigated by adopting di erent microscopic con-tact con gurations. The results demonstrate a strong dependence of the interfacial spin polarization on the contact con guration, where the sign of spin polarization may vary from positive to negative with the change of contact con guration. By analyzing the projected density of states, an interfacial orbital hybridization between the 3d orbital of the nickel atom and the sp3 hybridized orbital of the sulfur atom is observed. We also simulated the interfacial adsorption in mechanically controllable break junction experiments. The magne-toresistance obtained from Julliere model is about 27% based on the calculated interfacial spin polarization, which is consistent with experimental measurement. |
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| Keywords: | Organic spintronics Spin polarization Interface Contact con guration |
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