Monolayer NbF4: a 4d1-analogue of cuprates,Science Bulletin

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Monolayer NbF4: a 4d1-analogue of cuprates
Science Bulletin ( IF 18.8 ) Pub Date : 2020-07-09 , DOI: 10.1016/j.scib.2020.07.006
Yang Yang ₁ , Wan-Sheng Wang ₂ , Chin-Sen Ting ₃ , Qiang-Hua Wang ₄

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The electronic structure and possible electronic orders in monolayer NbF₄ are investigated by density functional theory and functional renormalization group. Because of the niobium-centered octahedra, the energy band near the Fermi level is found to derive from the $4 d_{xy}$ orbital, well separated from the other bands. Local Coulomb interaction drives the undoped system into an antiferromagnetic insulator. Upon suitable electron/hole doping, the system is found to develop $d_{x^{2} - y^{2}}$ -wave superconductivity with sizable transition temperature. Therefore, the monolayer NbF₄ may be an exciting $4 d^{1}$ analogue of cuprates, providing a new two-dimensional platform for high- $T_{c}$ superconductivity.

中文翻译：

单层 NbF4：铜酸盐的 4d1 类似物

用密度泛函理论和泛函重整化群研究了单层NbF ₄的电子结构和可能的电子序。由于以铌为中心的八面体，费米能级附近的能带被发现来自 $4个 d_{xy}$ 轨道，与其他波段分离良好。局部库仑相互作用将未掺杂的系统驱动为反铁磁绝缘体。在适当的电子/空穴掺杂后，系统被发现发展 $d_{X^{2个} - 是^{2个}}$ -具有相当大的转变温度的波超导性。因此，单层 NbF ₄可能是一种令人兴奋的 $4个 d^{1个}$ 铜酸盐的类似物，为高 - 提供了一个新的二维平台 $吨_{C}$ 超导。

更新日期：2020-07-09

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