Electronic structures of transition metal dipnictides XPn2 (X = Ta, Nb; Pn = P, As, Sb)
Electronic structures of transition metal dipnictides XPn2 (X = Ta, Nb; Pn = P, As, Sb)
复制标题
过渡金属二镍化物 XPn2 的电子结构 (X = Ta, Nb; Pn = P, As, Sb)
DOI：
10.1103/physrevb.93.195106
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发表时间：
2016
影响因子：
3.7
通讯作者：
Chao Cao
中科院分区：
文献类型：
--
作者：
Chenchao Xu;Jia Chen;Guo-Xiang Zhi;Yuke Li;Jianhui Dai;Chao Cao
采用第一性原理计算方法，系统地研究了过渡金属双镍族化合物（，Nb，As，Sb）的电子结构和拓扑性质.除了小体积的费米面，费米能级附近的带反交叉功能可以确定从带结构没有自旋轨道耦合，导致在所有这些化合物的节线。在这些节线之外包含自旋轨道耦合间隙，只留下一对穿过费米能级的未纠缠电子/空穴带。因此，低能物理一般可以被相应的两带模型与几个孤立的小费米口袋捕获。费米面的详细分析表明，砷化物和几乎是补偿半金属，而磷化物和不是。基于计算的能带宇称，电子和空穴带被发现是弱拓扑非平凡的，从而引起表面态。作为一个例子，我们给出了表面态的表面方向依赖的能带结构。
The electronic structures and topological properties of transition metal dipnictides(, Nb;, As, Sb) have been systematically studied using first-principles calculations. In addition to small bulk Fermi surfaces, the band anticrossing features near the Fermi level can be identified from band structures without spin-orbit coupling, leading to nodal lines in all these compounds. Inclusion of spin-orbit coupling gaps out these nodal lines, leaving only a pair of disentangled electron/hole bands crossing the Fermi level. Therefore, the low-energy physics can be in general captured by the corresponding two-band model with several isolated small Fermi pockets. Detailed analysis of the Fermi surfaces suggests that the arsenides andare nearly compensated semimetals while the phosphorides andare not. Based on the calculated band parities, the electron and hole bands are found to be weakly topological nontrivial, giving rise to surface states. As an example, we presented the surface-direction-dependent band structure of the surfaces states in.