铁链镶嵌锯齿形氮化硼纳米带半金属铁磁性的第一性原理研究

基于第一性原理，研究了铁链单侧边界钝化型的锯齿形氮化硼纳米带（简称为Fe-terminated ZBNNRs）和铁链连接型的锯齿形氮化硼纳米带（简称为Fe-jointed ZBNNRs）的电子结构及磁性。Fe-terminated ZBNNRs 对于不同带宽的BN纳米带都是半导体型的，而Fe-jointed ZBNNRs 对于不同带宽的BN纳米带则为半金属型。这两种结构各自的磁性主要都是来自于所掺杂的铁原子。Fe-jointed ZBNNRs 的半金属性源自Fe原子的3d轨道与N原子的2p轨道间的强耦合作用。通过分子动力学模拟，证实了该结构在常温下可以稳定存在。Fe-jointed-ZBNNRs 对于两种不同自旋方向电子的选择过滤作用可以被应用于自旋电子学器件的设计。其它各种不同的过渡金属所形成的连接型的锯齿形氮化硼纳米带（简称为M-jointed ZBNNRs）既可以是金属型的、半金属型的，也可以是半导体型的。

First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain

First-principles calculations have been used to research the electronic structure and magnetic properties of zigzag boron nitride nanoribbons (ZBNNRs) terminated/jointed by armchair dimer-Fe chains (respectively called Fe-terminated ZBNNRs and Fe-jointed ZBNNRs). The Fe-terminated ZBNNRs is a semiconductor for different ribbon widths, and the Fe-jointed ZBNNRs become half-metallic regardless of the ribbon width. The magnetism of both structures mainly stems from the Fe atoms. It is found that the self-metallicity of the Fe-jointed ZBNNRs results from the strong interaction between the 3d orbitals of Fe atoms and the 2p orbitals of N atoms. The stability of the Fe-jointed ZBNNRs under room temperature has been confirmed by molecular dynamics simulation. This kind of half-metal property means a selectivity for the two different electrons, it can be applied to spintronics devices. Other transition-metal jointed ZBNNRs are also studied, which can be metals, half-metals or semiconductors with different ground states.