Comparison of band structure and superconductivity in FeSe0.5Te0.5 and FeS

doi:10.1088/1674-1056/26/12/127401

中国物理B ›› 2017, Vol. 26 ›› Issue (12): 127401-127401.doi: 10.1088/1674-1056/26/12/127401

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Comparison of band structure and superconductivity in FeSe_0.5Te_0.5 and FeS

Yang Yang(杨阳), Shi-Quan Feng(冯世全), Yuan-Yuan Xiang(向圆圆), Hong-Yan Lu(路洪艳), Wan-Sheng Wang(王万胜)

1. College of Physics and Electronic Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, China;
2. College of Science, Hohai University, Nanjing 210098, China;
3. School of Physics and Electronic Information, Huaibei Normal University, Huaibei 235000, China;
4. Department of Physics, Ningbo University, Ningbo 315211, China

收稿日期:2017-06-14 修回日期:2017-07-13 出版日期:2017-12-05 发布日期:2017-12-05
通讯作者: Wan-Sheng Wang E-mail:2014070@zzuli.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos.11604303, 11604168, and 11574108).

Comparison of band structure and superconductivity in FeSe_0.5Te_0.5 and FeS

Yang Yang(杨阳)¹, Shi-Quan Feng(冯世全)¹, Yuan-Yuan Xiang(向圆圆)², Hong-Yan Lu(路洪艳)³, Wan-Sheng Wang(王万胜)⁴

1. College of Physics and Electronic Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, China;
2. College of Science, Hohai University, Nanjing 210098, China;
3. School of Physics and Electronic Information, Huaibei Normal University, Huaibei 235000, China;
4. Department of Physics, Ningbo University, Ningbo 315211, China

Received:2017-06-14 Revised:2017-07-13 Online:2017-12-05 Published:2017-12-05
Contact: Wan-Sheng Wang E-mail:2014070@zzuli.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos.11604303, 11604168, and 11574108).

摘要/Abstract

摘要： The isovalent iron chalcogenides, FeSe_0.5Te_0.5 and FeS, share similar lattice structures but behave very differently in superconducting properties. We study the underlying mechanism theoretically. By first principle calculations and tight-binding fitting, we find the spectral weight of the d_X²-Y² orbital changes remarkably in these compounds. While there are both electron and hole pockets in FeSe_0.5Te_0.5 and FeS, a small hole pocket with a mainly d_X²-Y² character is absent in FeS. We find the spectral weights of d_X²-Y² orbital change remarkably, which contribute to electron and hole pockets in FeSe_0.5Te_0.5 but only to electron pockets in FeS. We then perform random-phase-approximation and unbiased singular-mode functional renormalization group calculations to investigate possible superconducting instabilities that may be triggered by electron-electron interactions on top of such bare band structures. For FeSe_0.5Te_0.5, we find a fully gapped s^±-wave pairing that can be associated with spin fluctuations connecting electron and hole pockets. For FeS, however, a nodal d_xy (or d_x²-y² in an unfolded Broullin zone) is favorable and can be related to spin fluctuations connecting the electron pockets around the corner of the Brillouin zone. Apart from the difference in chacogenide elements, we propose the main source of the difference is from the d_X²-Y² orbital, which tunes the Fermi surface nesting vector and then influences the dominant pairing symmetry.

关键词: iron-based superconductors, theories and models of superconducting state, pairing symmetry

Abstract: The isovalent iron chalcogenides, FeSe_0.5Te_0.5 and FeS, share similar lattice structures but behave very differently in superconducting properties. We study the underlying mechanism theoretically. By first principle calculations and tight-binding fitting, we find the spectral weight of the d_X²-Y² orbital changes remarkably in these compounds. While there are both electron and hole pockets in FeSe_0.5Te_0.5 and FeS, a small hole pocket with a mainly d_X²-Y² character is absent in FeS. We find the spectral weights of d_X²-Y² orbital change remarkably, which contribute to electron and hole pockets in FeSe_0.5Te_0.5 but only to electron pockets in FeS. We then perform random-phase-approximation and unbiased singular-mode functional renormalization group calculations to investigate possible superconducting instabilities that may be triggered by electron-electron interactions on top of such bare band structures. For FeSe_0.5Te_0.5, we find a fully gapped s^±-wave pairing that can be associated with spin fluctuations connecting electron and hole pockets. For FeS, however, a nodal d_xy (or d_x²-y² in an unfolded Broullin zone) is favorable and can be related to spin fluctuations connecting the electron pockets around the corner of the Brillouin zone. Apart from the difference in chacogenide elements, we propose the main source of the difference is from the d_X²-Y² orbital, which tunes the Fermi surface nesting vector and then influences the dominant pairing symmetry.

Key words: iron-based superconductors, theories and models of superconducting state, pairing symmetry

中图分类号: (Theories and models of superconducting state)

74.20.-z

74.20.Pq (Electronic structure calculations) 74.20.Rp (Pairing symmetries (other than s-wave))

杨阳, 冯世全, 向圆圆, 路洪艳, 王万胜. Comparison of band structure and superconductivity in FeSe_0.5Te_0.5 and FeS[J]. 中国物理B, 2017, 26(12): 127401-127401.

Yang Yang(杨阳), Shi-Quan Feng(冯世全), Yuan-Yuan Xiang(向圆圆), Hong-Yan Lu(路洪艳), Wan-Sheng Wang(王万胜). Comparison of band structure and superconductivity in FeSe_0.5Te_0.5 and FeS[J]. Chin. Phys. B, 2017, 26(12): 127401-127401.

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Comparison of band structure and superconductivity in FeSe_0.5Te_0.5 and FeS

Comparison of band structure and superconductivity in FeSe_0.5Te_0.5 and FeS

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