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首页> 外文期刊>Physical review >Coupling of charge, lattice, orbital, and spin degrees of freedom in charge density waves in 1T-TaS_2
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Coupling of charge, lattice, orbital, and spin degrees of freedom in charge density waves in 1T-TaS_2

机译：1T-TaS_2中电荷密度波中电荷，晶格，轨道和自旋自由度的耦合

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摘要

Two-dimensional layered transition-metal-dichalcogenide (TMDC) materials often exhibit exotic quantum phases due to the delicate coupling and competitions of charge, lattice, orbital, and spin degrees of freedom. Surprisingly, we here present, based on first-principles density-functional theory calculations, the incorporation of all such degrees of freedom in a charge density wave (CDW) of monolayer (ML) TMDC 1T-TaS_2. We reveal that this CDW accompanying the lattice distortion to the "David-star" (DS) superstructure constituted of one cental, six nearest-neighbor, and six next-nearest-neighbor Ta atoms is driven by the formation of quasimolecular orbitals due to a strong hybridization of Ta t_(2g) orbitals. The resulting weakly overlapped nonbonding orbitals between the DS clusters form a narrow half-filled band at the middle of the CDW gap, leading to the Stoner-type magnetic instability caused by an intramolecular exchange interaction. It is thus demonstrated that the Stoner parameter / corresponding to the effective on-site Coulomb interaction U opens a Mott gap. Our finding of the intricate charge-lattice-orbital-spin coupling in ML 1 T-TaS_2 provides a framework for the exploration of various CDW phases observed in few-layer or bulk 1T-TaS_2.
机译：由于电荷，晶格，轨道和自旋自由度之间的微妙耦合和竞争，二维分层过渡金属二硫化氢（TMDC）材料通常表现出奇异的量子相。出乎意料的是，我们在此基于第一性原理的密度泛函理论计算，将所有这些自由度纳入单层（ML）TMDC 1T-TaS_2的电荷密度波（CDW）中。我们发现，伴随晶格畸变的这种CDW伴随着由一个中心，六个最近邻居和六个最近邻居Ta原子构成的“大卫之星”（DS）上层结构，是由于准分子轨道的形成所致。 Ta t_（2g）轨道的强杂交。 DS簇之间产生的弱重叠的非键合轨道在CDW间隙的中间形成一个狭窄的半填充带，导致分子内交换相互作用引起的斯托纳型磁不稳定。因此证明，对应于有效的现场库仑相互作用U的斯托纳参数/打开了莫特间隙。我们对ML 1 T-TaS_2中复杂的电荷-晶格-轨道-自旋耦合的发现为探索在几层或整体1T-TaS_2中观察到的各种CDW相提供了框架。

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  • 来源
    《Physical review》 |2018年第4期|041413.1-041413.5|共5页
  • 作者

    Seho Yi; Zhenyu Zhang; Jun-Hyung Cho;

  • 作者单位

    Department of Physics, Research Institute for Natural Sciences, Hanyang University, Seoul 133-791, Korea;

    ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China;

    Department of Physics, Research Institute for Natural Sciences, Hanyang University, Seoul 133-791, Korea,ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China;

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