Monolayer NbF4: a 4d1-analogue of cuprates

Yang Yang; Wan-Sheng Wang; Chin-Sen Ting; Qiang-Hua Wang

doi:10.1016/j.scib.2020.07.006

Monolayer NbF₄: a 4d¹-analogue of cuprates

Sci Bull (Beijing). 2020 Nov 30;65(22):1901-1906. doi: 10.1016/j.scib.2020.07.006. Epub 2020 Jul 9.

Authors

Yang Yang¹, Wan-Sheng Wang², Chin-Sen Ting³, Qiang-Hua Wang⁴

Affiliations

¹ Texas Center for Superconductivity and Department of Physics, University of Houston, Houston TX77204, USA; College of Physics and Electronic Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, China.
² Department of Physics, Ningbo University, Ningbo 315211, China.
³ Texas Center for Superconductivity and Department of Physics, University of Houston, Houston TX77204, USA.
⁴ National Laboratory of Solid State Microstructures & School of Physics, Nanjing University, Nanjing 210093, China; Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China. Electronic address: qhwang@nju.edu.cn.

PMID: 36738055
DOI: 10.1016/j.scib.2020.07.006

Abstract

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 4d_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 [Formula: see text] -wave superconductivity with sizable transition temperature. Therefore, the monolayer NbF₄ may be an exciting 4d¹ analogue of cuprates, providing a new two-dimensional platform for high-T_c superconductivity.

Keywords: Cuprates; Electronic structure calculations; Two-dimensional superconductors; d-wave pairing.