Phonon-mediated superconductivity in orthorhombic XS (X = Nb, Ta or W)

doi:10.1088/1674-1056/ad9733

中国物理B ›› 2025, Vol. 34 ›› Issue (2): 27401-027401.doi: 10.1088/1674-1056/ad9733

Phonon-mediated superconductivity in orthorhombic XS (X = Nb, Ta or W)

Guo-Hua Liu(刘国华)¹, Kai-Yue Jiang(江恺悦)¹, Yi Wan(万一)¹, Shu-Xiang Qiao(乔树祥)¹, Jin-Han Tan(谭锦函)¹, Na Jiao(焦娜)¹, Ping Zhang(张平)^1,2, and Hong-Yan Lu(路洪艳)^1,†

1 School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China;
2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

收稿日期:2024-09-18 修回日期:2024-11-01 接受日期:2024-11-26 出版日期:2025-02-15 发布日期:2025-01-15
通讯作者: Hong-Yan Lu E-mail:hylu@qfnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12074213 and 11574108), the Major Basic Program of Natural Science Foundation of Shandong Province (Grant No. ZR2021ZD01), the Natural Science Foundation of Shandong Province (Grant No. ZR2023MA082), and the Project of Introduction and Cultivation for Young Innovative Talentsin Colleges and Universities of Shandong Province.

Phonon-mediated superconductivity in orthorhombic XS (X = Nb, Ta or W)

1 School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China;
2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2024-09-18 Revised:2024-11-01 Accepted:2024-11-26 Online:2025-02-15 Published:2025-01-15
Contact: Hong-Yan Lu E-mail:hylu@qfnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12074213 and 11574108), the Major Basic Program of Natural Science Foundation of Shandong Province (Grant No. ZR2021ZD01), the Natural Science Foundation of Shandong Province (Grant No. ZR2023MA082), and the Project of Introduction and Cultivation for Young Innovative Talentsin Colleges and Universities of Shandong Province.

1. 2025-027401-SI.pdf(1547KB)

摘要/Abstract

摘要： The unique three-dimensional orthorhombic NbS (o-NbS) compound synthesized in 1969 has recently been experimentally confirmed to be a superconductor [Phys. Rev. B 108 174517 (2023)]. However, there is currently no theoretical research on its superconducting mechanism. In this work, we investigate the superconducting properties of o-NbS from first-principles calculations. Based on the Eliashberg equation, it is found that the superconductivity mainly originates from the coupling between the electrons of Nb-4d orbitals and the vibrations of Nb atoms in the low-frequency region and those of S atoms in the high-frequency region. A superconducting transition temperature ($T_{\rm c}$) of 10.7 K is obtained, which is close to the experimental value and higher than most transition metal chalcogenides (TMCs). The calculated thermodynamic properties in the superconducting state, such as specific heat, energy gap, isotope coefficient, etc., also indicate that o-NbS is a conventional phonon-mediated superconductor. These results are consistent with recent experimental reports and provide a good understanding of the superconducting mechanism of o-NbS. Furthermore, the TMCs of o-TaS and o-WS are also investigated; these belong to the same and neighboring groups of Nb, and we find that o-TaS and o-WS are also phonon-mediated superconductors with $T_{\rm c}$ of 8.9 K and 7.2 K, respectively.

关键词: first-principles calculations, phonon-mediated superconductivity, orthorhombic transition metal chalcogenides

Abstract: The unique three-dimensional orthorhombic NbS (o-NbS) compound synthesized in 1969 has recently been experimentally confirmed to be a superconductor [Phys. Rev. B 108 174517 (2023)]. However, there is currently no theoretical research on its superconducting mechanism. In this work, we investigate the superconducting properties of o-NbS from first-principles calculations. Based on the Eliashberg equation, it is found that the superconductivity mainly originates from the coupling between the electrons of Nb-4d orbitals and the vibrations of Nb atoms in the low-frequency region and those of S atoms in the high-frequency region. A superconducting transition temperature ($T_{\rm c}$) of 10.7 K is obtained, which is close to the experimental value and higher than most transition metal chalcogenides (TMCs). The calculated thermodynamic properties in the superconducting state, such as specific heat, energy gap, isotope coefficient, etc., also indicate that o-NbS is a conventional phonon-mediated superconductor. These results are consistent with recent experimental reports and provide a good understanding of the superconducting mechanism of o-NbS. Furthermore, the TMCs of o-TaS and o-WS are also investigated; these belong to the same and neighboring groups of Nb, and we find that o-TaS and o-WS are also phonon-mediated superconductors with $T_{\rm c}$ of 8.9 K and 7.2 K, respectively.

Key words: first-principles calculations, phonon-mediated superconductivity, orthorhombic transition metal chalcogenides

中图分类号: (Properties of superconductors)

74.25.-q

63.20.dk (First-principles theory) 74.25.Jb (Electronic structure (photoemission, etc.)) 74.20.Fg (BCS theory and its development)

Guo-Hua Liu(刘国华), Kai-Yue Jiang(江恺悦), Yi Wan(万一), Shu-Xiang Qiao(乔树祥), Jin-Han Tan(谭锦函), Na Jiao(焦娜), Ping Zhang(张平), and Hong-Yan Lu(路洪艳). Phonon-mediated superconductivity in orthorhombic XS (X = Nb, Ta or W)[J]. 中国物理B, 2025, 34(2): 27401-027401.

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Phonon-mediated superconductivity in orthorhombic XS (X = Nb, Ta or W)

Phonon-mediated superconductivity in orthorhombic XS (X = Nb, Ta or W)

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