层状1 TaS $_2$的轨道无序和赝能隙
Disrupted orbital order and the pseudo-gap in layered 1T-TaS$_2$
摘要：
我们提出了一个国家的最先进的密度泛函理论（DFT）的研究模型的部分无序的轨道顺序堆叠的原型层状过渡金属二硫属化物1 T-TaS 2的关键功能。我们的结果不仅表明，DFT模型与现实的假设垂直于层的轨道顺序产生能带结构，符合非常好的实验。他们还表明，DFT正确地预测形成的激发赝隙，这是通常归因于莫特-哈伯德型电子-电子相关。这些结果突出了层状过渡金属二硫属化物层间相互作用的重要性，并作为一个有趣的例子，如何在电子晶体内的无序可以引起伪间隙功能。
英文摘要：
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only show that DFT models with realistic assumptions about the orbital order perpendicular to the layers yield band structures which agree remarkably well with experiments. They also demonstrate that DFT correctly predicts the formation of an excitation pseudo-gap which is commonly attributed to Mott-Hubbard type electron-electron correlations. These results highlight the importance of interlayer interactions in layered transition metal dichalcogenides and serve as an intriguing example of how disorder within an electronic crystal can give rise to pseudo-gap features.
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