论文标题
识别强烈相互作用的有机半法
Identification of strongly interacting organic semimetals
论文作者
论文摘要
Dirac-和Weyl点和线节点半法的特征是零带隙，同时消失了状态密度。鉴于足够的相互作用强度，这种材料可以经历相互作用的不稳定性，例如，进入激子绝缘体阶段。由于一般平坦的带，有机晶体在这方面代表了有前途的材料类。我们将机器学习，密度功能理论和有效模型结合在一起，以识别特定的示例材料。 Without taking into account the effect of many-body interactions, we found the organic charge transfer salts (EDT-TTF-I$_2$)$_2$(DDQ)$\cdot($CH$_3$CN) and TSeF-TCNQ and a bis-1,2,3-dithiazolyl radical conductor to exhibit a semimetallic phase in our ab initio calculations.添加（EDT-TTF-i $ _2 $）$ _ 2 $（DDQ）$ \ CDOT（$ CH $ _3 $ CN）和TSEF-TCNQ的效果（EDT-TTF-i $ _2 $）$ _ 2 $（DDQ）$ \ CDOT（$ ch $ _3 $ cn），以60 MEV和100 MEV的顺序差异，与以前的实验符合这些材料的符合这些材料。
Dirac- and Weyl point- and line-node semimetals are characterized by a zero band gap with simultaneously vanishing density of states. Given a sufficient interaction strength, such materials can undergo an interaction instability, e.g., into an excitonic insulator phase. Due to generically flat bands, organic crystals represent a promising materials class in this regard. We combine machine learning, density functional theory, and effective models to identify specific example materials. Without taking into account the effect of many-body interactions, we found the organic charge transfer salts (EDT-TTF-I$_2$)$_2$(DDQ)$\cdot($CH$_3$CN) and TSeF-TCNQ and a bis-1,2,3-dithiazolyl radical conductor to exhibit a semimetallic phase in our ab initio calculations. Adding the effect of strong particle-hole interactions for (EDT-TTF-I$_2$)$_2$(DDQ)$\cdot($CH$_3$CN) and TSeF-TCNQ opens an excitonic gap in the order of 60 meV and 100 meV, which is in good agreement with previous experiments on these materials.
