论文标题
电子相关规则单层$ _2 $中的声子驱动的不稳定
Electron correlations rule the phonon-driven instability in single layer TiSe$_2$
论文作者
论文摘要
我们通过使用现场哈伯德相互作用的密度函数扰动理论来研究单层1T-TISE $ _2 $中电荷密度波（CDW）顺序有争议的情况。结果强调了通过哈伯德校正电子相关性的关键作用，以捕获CDW声子模式的准确电子结构，低温和高温限制以及温度荷尔兰相位图。我们与实验密切同意，总相图由相应和不固定的CDW区域组成，后者与超导相一致，并且可能对其形成起来。除了量子晶格波动和激子相互作用的确定作用外，我们的分析还强调了单层$ _2 $中CDW相变的动量依赖性电子偶联和电子相关性的关键作用。
We investigate the controversial case of charge-density-wave (CDW) order in single layer 1T-TiSe$_2$ by employing the density functional perturbation theory with on-site Hubbard interactions. The results emphasize the crucial role of electron correlations via Hubbard corrections in order to capture the accurate electronic structure, low- and high-temperature limits of the CDW phonon mode, and temperature-charge phase diagram. We show, in close agreement with the experiments, that total phase diagram consists of both commensurate and incommensurate CDW regions, where the latter coincide with the superconductive phase and might be instrumental for its formation. In addition to the established roles of quantum lattice fluctuations and excitonic interactions, our analysis emphasizes the overlooked crucial role of the momentum dependent electron-phonon coupling and electron correlations for the CDW phase transition in single layer TiSe$_2$.
