Layer Sliding And Twisting Induced Electronic Transitions In Correlated Magnetic 1t-Nbse2 Bilayers,Advanced Functional Materials

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Layer Sliding And Twisting Induced Electronic Transitions In Correlated Magnetic 1t-Nbse2 Bilayers
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2023-07-06 , DOI: 10.1002/adfm.202302989
Jiaqi Dai _{1,

2} , Jingsi Qiao ₃ , Cong Wang _{1,

2} , Linwei Zhou _{1,

4} , Xu Wu ₃ , Liwei Liu ₃ , Xuan Song ₃ , Fei Pang _{1,

2} , Zhihai Cheng _{1,

2} , Xianghua Kong ₄ , Yeliang Wang ₃ , Wei Ji _{1,

2}

Affiliation

Correlated 2D layers, like 1T-phases of TaS₂, TaSe₂, and NbSe₂, exhibit rich tunability through varying interlayer couplings, which promotes the understanding of electron correlation in the 2D limit. However, the coupling mechanism is, so far, poorly understood and is tentatively ascribed to interactions among the

d_{z^{2}} ${{\mathrm{d}}}_{{{\mathrm{z}}}^2}\ $

orbitals of Ta or Nb atoms. Here, it is theoretically shown that the interlayer hybridization and localization strength of interfacial Se p_z orbitals, rather than Nb

d_{z^{2}} ${{\mathrm{d}}}_{{z}^2}\ $

orbitals, govern the variation of electron-correlated properties upon interlayer sliding or twisting in correlated magnetic 1T-NbSe₂ bilayers. Each of the layers is in a star-of-David (SOD) charge-density-wave phase. Geometric and electronic structures and magnetic properties of 28 different stacking configurations are examined and analyzed using density-functional-theory calculations. It is found that the SOD contains a localized region, in which interlayer Se p_z hybridization plays a paramount role in varying the energy levels of the two Hubbard bands. These variations lead to three electronic transitions among four insulating states, which demonstrate the effectiveness of interlayer interactions to modulate correlated magnetic properties in a prototypical correlated magnetic insulator.

中文翻译：

相关磁 1t-Nbse2 双层中的层滑动和扭曲引起的电子跃迁

_{相关的二维层，如 TaS 2}、TaSe ₂和 NbSe ₂的 1T 相，通过不同的层间耦合表现出丰富的可调谐性，这促进了对二维极限中电子相关性的理解。然而，迄今为止，人们对耦合机制知之甚少，暂时将其归因于相互作用之间的相互作用。

d_{z^{2}} ${{\mathrm{d}}}_{{{\mathrm{z}}}^2}\ $

Ta 或 Nb 原子的轨道。这里，从理论上证明了界面 Se p _z轨道的层间杂化和局域化强度，而不是 Nb

d_{z^{2}} ${{\mathrm{d}}}_{{z}^2}\ $

_{轨道，控制相关磁性 1T-NbSe 2}双层中层间滑动或扭曲时电子相关特性的变化。每一层都处于大卫之星 (SOD) 电荷密度波阶段。使用密度泛函理论计算检查和分析 28 种不同堆叠配置的几何和电子结构以及磁性。研究发现SOD包含一个局部区域，其中层间Se p _z杂化在改变两个哈伯德带的能级方面起着至关重要的作用。这些变化导致四种绝缘状态之间的三种电子跃迁，这证明了层间相互作用在调节原型相关磁绝缘体中相关磁特性方面的有效性。

更新日期：2023-07-06

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