论文标题
三轨连续型号的$ 1H $ -Type金属过渡金属二分元素单层单层
Three-orbital continuous model for $1H$-type metallic transition-metal dichalcogenide monolayers
论文作者
论文摘要
从理论上讲，我们在单层NBSE $ _2 $中研究了电子状态，并开发了连续模型以在费米口袋中描述这些状态。在$ 1H $ -Type的金属过渡金属二色元（TMDC）中，FEMI表面由包含$γ$，$ k $和$ k'$点的三个口袋组成。我们揭示了用于半导体TMDCS的常规有效模型不足以描述金属TMDC中的电子状态，因此引入了一种方案来从第一原理结果中构建有效模型。所有模型都可以用$ 3 \ times3 $ Hamiltonian表示，并就轨道成分和相位因子而言，在费米能量周围的电子状态很好地繁殖。我们还表明，在常规$ 2 \ times2 $型号中忽略了chalcogen原子中的$ P $轨道，在金属TMDC中起着至关重要的作用。尽管这些模型的目的是重现电子状态，但它们可以很好地描述在高对称点附近的状态和波矢量空间中浆果曲率的轮廓。连续模型可以是描述电子状态并分析金属TMDC中的传输现象的可讲述工具。
We theoretically investigate the electronic states in monolayer NbSe$_2$ and develop continuous models to describe these states in Fermi pockets. In $1H$-type metallic transition-metal dichalcogenides(TMDCs), the Femi surface consists of three pockets enclosing the $Γ$, $K$, and $K'$ points. We reveal that the conventional effective model used for semiconducting TMDCs is not sufficient to describe the electronic states in metallic TMDCs and thus introduce a scheme to construct the effective model from the first-principles results. All models can be represented by $3\times3$ Hamiltonian and well reproduce electronic states around the Fermi energy in terms of the orbital composition and the phase factor. We also show that the $p$ orbitals in chalcogen atoms, which are ignored in the conventional $2\times2$ model, play a crucial role in metallic TMDCs. Although the aim of these models is to reproduce electronic states, they can well describe states near the high-symmetry points and the profile of Berry curvature in the wave vector space. The continuous model can be a handleable tool to describe the electronic states and to analyze the transport phenomena in metallic TMDCs.
