Superconductivity and topological properties of -type diborides from first principles

Yipeng An; Jie Li; Kun Wang; Guangtao Wang; Shijing Gong; Chunlan Ma; Tianxing Wang; Zhaoyong Jiao; Xiao Dong; Guoliang Xu; Ruqian Wu; Wuming Liu

doi:10.1103/PhysRevB.104.134510

Superconductivity and topological properties of -type diborides from first principles

Yipeng An, Jie Li, Kun Wang, Guangtao Wang, Shijing Gong, Chunlan Ma, Tianxing Wang, Zhaoyong Jiao, Xiao Dong, Guoliang Xu, Ruqian Wu, Wuming Liu

School of Physics and Electronic Science

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

The superconductivities and topological properties of -type diborides are investigated by means of first-principles calculations with different exchange-correlation functionals. Functionals with the van der Waals (vdW) correction (such as OptB88-vdW) may predict critical temperature () comparable with experimental results for several -type superconductors, particularly for the pristine (39.3 vs 39 K). Interestingly, the spin-fluctuation is found to play a significant role in the superconducting behavior of diborides with transition metal elements, and their can be enhanced monotonically by applying tensile strains. Furthermore, Dirac surface states of and are revealed, suggesting their potential use as topological superconducting materials. This paper provides a useful guideline for ab initio studies of superconductivities and topological properties of vdW layered materials.

Original language	English
Article number	134510
Journal	Physical Review B
Volume	104
Issue number	13
DOIs	https://doi.org/10.1103/PhysRevB.104.134510
State	Published - 1 Oct 2021

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title = "Superconductivity and topological properties of -type diborides from first principles",

abstract = "The superconductivities and topological properties of -type diborides are investigated by means of first-principles calculations with different exchange-correlation functionals. Functionals with the van der Waals (vdW) correction (such as OptB88-vdW) may predict critical temperature () comparable with experimental results for several -type superconductors, particularly for the pristine (39.3 vs 39 K). Interestingly, the spin-fluctuation is found to play a significant role in the superconducting behavior of diborides with transition metal elements, and their can be enhanced monotonically by applying tensile strains. Furthermore, Dirac surface states of and are revealed, suggesting their potential use as topological superconducting materials. This paper provides a useful guideline for ab initio studies of superconductivities and topological properties of vdW layered materials.",

author = "Yipeng An and Jie Li and Kun Wang and Guangtao Wang and Shijing Gong and Chunlan Ma and Tianxing Wang and Zhaoyong Jiao and Xiao Dong and Guoliang Xu and Ruqian Wu and Wuming Liu",

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AU - An, Yipeng

AU - Li, Jie

AU - Wang, Kun

AU - Wang, Guangtao

AU - Gong, Shijing

AU - Ma, Chunlan

AU - Wang, Tianxing

AU - Jiao, Zhaoyong

AU - Dong, Xiao

AU - Xu, Guoliang

AU - Wu, Ruqian

AU - Liu, Wuming

PY - 2021/10/1

Y1 - 2021/10/1

N2 - The superconductivities and topological properties of -type diborides are investigated by means of first-principles calculations with different exchange-correlation functionals. Functionals with the van der Waals (vdW) correction (such as OptB88-vdW) may predict critical temperature () comparable with experimental results for several -type superconductors, particularly for the pristine (39.3 vs 39 K). Interestingly, the spin-fluctuation is found to play a significant role in the superconducting behavior of diborides with transition metal elements, and their can be enhanced monotonically by applying tensile strains. Furthermore, Dirac surface states of and are revealed, suggesting their potential use as topological superconducting materials. This paper provides a useful guideline for ab initio studies of superconductivities and topological properties of vdW layered materials.

AB - The superconductivities and topological properties of -type diborides are investigated by means of first-principles calculations with different exchange-correlation functionals. Functionals with the van der Waals (vdW) correction (such as OptB88-vdW) may predict critical temperature () comparable with experimental results for several -type superconductors, particularly for the pristine (39.3 vs 39 K). Interestingly, the spin-fluctuation is found to play a significant role in the superconducting behavior of diborides with transition metal elements, and their can be enhanced monotonically by applying tensile strains. Furthermore, Dirac surface states of and are revealed, suggesting their potential use as topological superconducting materials. This paper provides a useful guideline for ab initio studies of superconductivities and topological properties of vdW layered materials.

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Superconductivity and topological properties of -type diborides from first principles

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