论文标题
单组分分子导体中狄拉克节线的紧密结合模型和电子特性[pt（dmdt）$ _ {2} $]
Tight-Binding Model and Electronic Property of Dirac Nodal Line in Single-Component Molecular Conductor [Pt(dmdt)$_{2}$]
论文作者
论文摘要
由于最近在单组分分子导体[PT（DMDT）$ _ {2} $]中发现Dirac Nodal线的动机，我们提出了一个基于第一个原则计算的拟合的三轨紧密结合模型，并解决了边缘状态，拓扑效果和磁性敏感性的问题。我们发现，由于出现在Dirac节点之间的伪一维边缘状态，状态局部密度的对数峰值出现在费米能量附近。在我们的模型中计算出的磁敏感性可以在高温下解释实验结果。在存在逼真的自旋轨道耦合的情况下，我们表明[pt（dmdt）$ _ {2} $]是一种拓扑结节线，具有孤立的电子和孔口袋。
Motivated by the recent discovery of Dirac nodal line in the single-component molecular conductor [Pt(dmdt)$_{2}$], we propose a three-orbital tight-binding model based on the Wannier fitting of the first-principles calculation, and address the problems of edge states, topological properties and magnetic susceptibility. We find that logarithmic peaks of the local density of states emerge near the Fermi energy, owing to pseudo-one-dimensional edge states that appear between the Dirac nodal lines. Magnetic susceptibility calculated in our model can explain the experimental result at a high temperature. In the presence of a realistic spin-orbit coupling, we show that [Pt(dmdt)$_{2}$] is a topological nodal line semimetal with isolated electron and hole pockets.
