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arXiv 1709.04591cond-mat.mes-hallcond-mat.mtrl-sci
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单层NbSe $_2$的准粒子能带和费米面

Quasiparticle energy bands and Fermi surfaces of monolayer NbSe$_2$

Sejoong Kim, Young-Woo Son

摘要:

用第一性原理$GW$方法计算了单层2 H-NbSe $_2$的准粒子能带结构.我们表明,自能校正增加了部分占据带的宽度,并改变其费米面形状时,使用传统的平均场计算方法进行比较。由于三角棱镜单层结构中的反转对称性被破坏,自旋轨道相互作用被包括在内,并讨论了它对费米面和准粒子能带的影响。我们还计算了掺杂依赖的静态磁化率从平均场计算以及$GW$计算得到的能带结构与和没有自旋轨道相互作用。在三带第三近邻跳跃内构建了一个完整的紧束缚模型,并证明该模型可以很好地再现我们的$GW$准粒子能带和费米面。考虑到费米面形状的变化取决于自能修正和自旋轨道相互作用,我们讨论了电荷密度波(CDW)的形成与不同的介电环境和最近有争议的实验结果的CDW转变温度的影响。

英文摘要:

A quasiparticle band structure of a single layer 2H-NbSe$_2$ is reported by using first-principles $GW$ calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape when comparing those using conventional mean-field calculation methods. Owing to a broken inversion symmetry in the trigonal prismatic single layer structure, the spin-orbit interaction is included and its impact on the Fermi surface and quasiparticle energy bands are discussed. We also calculate the doping dependent static susceptibilities from the band structures obtained by the mean-field calculation as well as $GW$ calculation with and without spin-orbit interactions. A complete tight-binding model is constructed within the three-band third nearest neighbour hoppings and is shown to reproduce our $GW$ quasiparticle energy bands and Fermi surface very well. Considering variations of the Fermi surface shapes depending on self-energy corrections and spin-orbit interactions, we discuss the formations of charge density wave (CDW) with different dielectric environments and their implications on recent controversial experimental results on CDW transition temperatures.

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