论文标题

WSE $ _2 $的带拟合和基于Wannier的模型构建的比较

Comparison of band-fitting and Wannier-based model construction for WSe$_2$

论文作者

Sifuna, James, García-Fernández, Pablo, Manyali, George S., Amolo, George, Junquera, Javier

论文摘要

过渡金属二北元化材料$ MX_2(M = MO,W; X = S,SE)$由于其新颖的二维结构而被彻底研究,这与非凡的光学和运输特性有关。从计算的角度来看,密度函数理论模拟在这些系统中表现良好,并且是预测和补充实验结果的必不可少的工具。但是,由于今天甚至最有效的DFT实现的时间和长度尺度,该方法学有严格的局限性,以处理有限的温度模拟或研究激发状态时要处理有限的温度耦合:例如,需要研究的单位单元格,例如,具有热波动或大型极性的系统需要大型极性计算能力。像最近提出的第二个原理密度功能理论一样,多尺度技术可以超越这些局限性,但需要为正在研究的系统构建紧密结合模型。在这项工作中,我们比较了两种这样的方法来构建WSE $ _2 $的频段。 In particular, we compare the result of (i) Wannier-based model construction with (ii) the band fitting method of Liu and co-workers where the top of the valence band and the bottom of the conduction band are modeled by three bands symmetrized to have mainly Tungsten $d_{z^2}$, $d_{xy}$ and $d_{x^2-y^2}$ character.我们的结果强调了这两种方法之间的差异以及带拟合模型的构建如何导致在紧密结合表示中高估真实空间基础的定位。

Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of view, Density Functional Theory simulations perform very well in these systems and are an indispensable tool to predict and complement experimental results. However, due to the time and length scales where even the most efficient DFT implementations can reach today, this methodology suffers of stringent limitations to deal with finite temperature simulations or electron-lattice coupling when studying excitation states: the unit cells required to study, for instance, systems with thermal fluctuations or large polarons would require a large computational power. Multi-scale techniques, like the recently proposed Second Principles Density Functional Theory, can go beyond these limitations but require the construction of tight-binding models for the systems under investigation. In this work, we compare two such methods to construct the bands of WSe$_2$. In particular, we compare the result of (i) Wannier-based model construction with (ii) the band fitting method of Liu and co-workers where the top of the valence band and the bottom of the conduction band are modeled by three bands symmetrized to have mainly Tungsten $d_{z^2}$, $d_{xy}$ and $d_{x^2-y^2}$ character. Our results emphasize the differences between these two approaches and how band-fitting model construction leads to an overestimation of the localization of the real-space basis in a tight-binding representation.

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