Half metal in two-dimensional hexagonal organometallic framework.
Half metal in two-dimensional hexagonal organometallic framework.
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DOI：
10.1186/1556-276x-9-690
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发表时间：
2014-12
影响因子：
--
通讯作者：
Liu F
中科院分区：
文献类型：
--
作者：
Hu H;Wang Z;Liu F
由金属原子桥连的三苯基金属分子构成的二维六方金属有机骨架（HOMF）具有奇异的电子性质，如半金属态和拓扑绝缘态。在这里，使用第一性原理计算，我们系统地调查的结构，电子和磁性的HOMF包含3D过渡金属（TM）系列（Sc到Cu）。两种类型的结构被发现为这些HOMF：一个屈曲结构的TM与较少的半填充的3D带和扭曲结构，否则。由于TM原子的电子构型，HOMF同时显示出铁磁和反铁磁性质以及双磁性。V，Mn和Fe晶格是铁磁半金属，在绝缘自旋通道中具有大于1.5 eV的大带隙，使它们成为自旋电子学应用的潜在2D材料。
Two-dimensional (2D) hexagonal organometallic framework (HOMF) made of triphenyl-metal molecules bridged by metal atoms has been recently shown to exhibit exotic electronic properties, such as half-metallic and topological insulating states. Here, using first-principles calculations, we investigate systematically the structural, electronic, and magnetic properties of such HOMFs containing 3d transition metal (TM) series (Sc to Cu). Two types of structures are found for these HOMFs: a buckled structure for those made of TMs with less half-filled 3d band and a twisted structure otherwise. The HOMFs show both ferromagnetic and antiferromagnetic properties, as well as nonmagnetic properties, due to the electronic configuration of the TM atoms. The V, Mn, and Fe lattices are ferromagnetic half metals with a large band gap of more than 1.5 eV in the insulating spin channel, making them potential 2D materials for spintronics application.