【作者】 刘俊义； 孙强；

【Author】 Junyi Liu;Qiang Sun;Department of Materials Science and Engineering,College of Engineering,Peking University;Center for Applied Physics and Technology,College of Engineering,Peking University;

【机构】 北京大学工学院材料科学与工程系； 北京大学应用物理与技术研究中心；

【摘要】 通过第一性原理计算,我们发现用亚氨基取代锰-二硫纶单层纳米片S原子形成的Mn3(hexaiminophenylene)2二维kagome晶体具有长程铁磁序,其自旋量子数S=3/2。通过基于Ising模型的Monte Carlo模拟表明其居里温度大约在450K,远高于同类材料,可以在室温下获得稳定的铁磁性。而且铁磁性的Mn3(hexaiminophenylene)2纳米片是一种有机半金属材料,在一种自旋方向呈现很好的金属性,而在另一种自旋方向具有1.4eV带隙。所以,Mn3(hexaiminophenylene)2二维kagome结构在自旋电子学方面有潜在的应用价值。更多还原

【Abstract】 Nickel Bis(dithiolene) Complex Nanosheet has attracted significant attention as a real material for kagome lattice model.The recently synthesized Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2(Dennis Sheberla et al,J.Am.Chem.Soc.,2014) indicates that we can get different kagome lattices not only by substituting Ni with other transition metal atoms but also by replacing the ligands.Using first principles calculations,we predicted that a ferromagnetic kagome spin lattice with S= 3/2 on lattice vertices can be achieved in an Mn3(hexaiminophenylene)2 nanosheet formed by substituting S with imino group in Mn3C12S12.Monte Carlo simulations based on the Ising model suggest that the Curie temperature(TC) of the Mn3(hexaimino phenylene)2 nanosheet is 450 K,which is much higher than the other similar 2D Organometallic Sheets.Moreover the ferromagnetic Mn3(hexaiminophenylene)2 nanosheet is half metallic with high carrier mobility in one spin channel and a band gap of 1.4 eV in another spin channel.更多还原