Superconductivity in unconventional metals

Zhilong Yang, Haohao Sheng, Zhaopeng Guo, Ruihan Zhang, Quansheng Wu, Hongming Weng, Zhong Fang,Zhijun Wang

npj Computational Materials(2024)

引用 23|浏览3
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摘要
Based on first-principles calculations, we demonstrate that 1H/2H-phase transition metal dichalcogenides M X 2 ( M = Nb, Ta; X = S, Se, Te) are unconventional metals, which have an empty-site band of A_1^'@1e elementary band representation at the Fermi level. The computed phonon dispersions indicate the stability of the system at high temperatures, while the presence of the soft phonon mode suggests a phase transition to the charge density wave state at low temperatures. Based on the Bardeen-Cooper-Schrieffer theory and computed electron-phonon coupling, our calculations show that the superconductivity (SC) in NbSe 2 is mainly attributed to the soft phonon mode due to the half filling of the empty-site band. Accordingly, the SC has been predicted in unconventional metals TaNS monolayer and 2H-TaN 2 bulk with computed T C = 10 K and 26 K respectively. These results demonstrate that the unconventional metals with partial filling of the empty-site band offer an attractive platform to search for superconductors.
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