低维自旋电子材料的理论设计与调控  

Theoretical design and regulation of low-dimensional spintronics

作　　者：吕海峰 武晓君 Haifeng Lu;Xiaojun Wu(Chinese Academy of Sciences Key Laboratory of Materials for Energy Conversion,Hefei National Laboraotory of Physical Sciences at the Microscale,School of Chemistry and Materials Sciences,University of Science and Technology of China,Hefei 230026,China)

机构地区：[1]中国科学技术大学化学与材料科学学院,合肥微尺度物质科学国家研究中心,中国科学院能量转换材料重点实验室,合肥230026

出　　处：《科学通报》2018年第33期3442-3452,共11页Chinese Science Bulletin

基　　金：国家重点基础研究发展计划(2011CB921404,2012CB922001);国家自然科学基金(51172223,21421063);中国科学院先导科技专项(XDB01020300);中央高校基础研究基金(WK2060190025,WK2060140014)资助

摘　　要：自旋电子器件利用电子的自旋进行信息的传递、处理与存储,是未来信息技术的重要载体.低维体系具有显著的量子耦合效应,是研究电荷/自旋相互作用机制、发展纳米自旋电子器件的重要载体.由于缺陷、杂质、界面以及边界效应等提供的冗余自由度,使得长程有序磁性体系的制备、维护和调控远无法达到器件化的基本条件,寻找具有高居里温度、高自旋极化率等特性的低维材料是目前面临的挑战.基于密度泛函理论、热动力学模拟等第一性原理方法的计算结果,应用合适的物理统计模型,可以加深对低维材料结构-机制-性能的认识,为自旋电子学材料的发展提供理论支持,并通过应力和电荷掺杂,对低维材料的磁性进行调控.Spintronics, using spins of electrons for the information transmission, process and storage, which is a promising technology in the future. Low-dimensional materials, with strong quantum effect, is an ideal platform for the study of spin-charge interactions and could be utilized as spintronics devices. So far, due to the excess freedoms provided by defect, impurity, interface and boundary effects, the magnetic systems with long-range order are difficult to obtain and manipulate. Exploring novel materials in low-dimensional remains a big challenge. In recent years, based on the well-developed first-principle calculations, together with the classical physical model, it＇s efficient to predict the critical phenomena in low-dimensional materials accurately, which can provide the insights into the spintronics. Moreover, the hybrid and more advanced calculation methods are utilized as effective to understand the electronic structures of strongly correlated systems with consideration of the coulomb interaction between the local d or f electrons. Plus, the magnetic anisotropic energy is also calculated to confirm the easy-magnetization axis, which could be useful to determine the moderate interaction models and further to anticipate the critical behavior in ferromagnetic or antiferromagnetic systems. To utilize the low-dimensional spintronics above room-temperature, high critical transition temperature is prerequisite and in other words, the coupling mechanism matters. Here, through the overview of the recent low-dimensional researches, the highly reliable low-dimensional spintronics are summarized and their exchange interactions are discussed. For one-dimensional spintronics, ligand-H saturated 3 d metal chains and MOF-like organic systems are introduced. The mechanical and thermodynamic stabilities are validated and electronic properties shows that the ground states are ferromagnetic or antiferromagnetic, which both own the high magnetization anisotropic energy. Unlike the benzene-ligand ferromagnetic chains, hydrogen

关 键 词：低维材料 自旋电子学 第一性原理计算 磁晶各向异性能 

分 类 号：TN04[电子电信—物理电子学]