论文标题
堆叠顺序和层间耦合调整层次1T-NBSE_2中电荷密度波的属性
Stacking order and interlayer coupling tuning the properties of charge density waves in layered 1T-NbSe_2
论文作者
论文摘要
分层的过渡金属二甲硅烷1T-NBSE_2是探索电荷密度波（CDW）和Mott Physics的好候选者。但是，CDW 1T-NBSE_2中堆叠顺序和层间耦合的影响仍然不那么探索和理解。使用密度函数理论计算，我们对单层和分层CDW 1T-NBSE_2的电子和磁性特性进行了系统研究。我们的结果表明，单层CDW 1T-NBSE_2是具有\ sqrt13 \ times \ sqrt13周期性晶格调制的磁绝缘子。然而，发现双层CDWS 1T-NBSE_2的磁性堆叠顺序依赖性。由于间层之间的自旋电荷转移，每层局部磁矩的变化可以理解该机制。此外，由于层间旋转耦合，散装CDW 1T-NBSE_2在1 \ times 1 \ times 1 \ times 2超级电池中打开带隙。我们还发现，分层1T-NBSE_2的电子结构对堆叠配置和尺寸的依赖性很强。
Layered transition metal dichalcogenide 1T-NbSe_2 is a good candidate to explore the charge density wave (CDW) and Mott physics. However, the effects of stacking orders and interlayer coupling in CDW 1T-NbSe_2 are still less explored and understood. Using density functional theory calculations, we present a systematic study of the electronic and magnetic properties of monolayer and layered CDW 1T-NbSe_2. Our results indicate that monolayer CDW 1T-NbSe_2 is a magnetic insulator with \sqrt13\times\sqrt13 periodic lattice modulation. Nevertheless, the magnetic properties of bilayer CDWs 1T-NbSe_2 are found stacking orders dependence. The mechanism is understood by the changes of local magnetic moments in each layer due to spin charge transfer between interlayers. Furthermore, the bulk CDW 1T-NbSe_2 opens a band gap with 0.02 eV in 1\times 1 \times 2 supercell due to the interlayer spin coupling. We also discover that the electronic structures of layered 1T-NbSe_2 show a strong dependence on stacking configurations and dimensionality.
