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First-principles calculations of superconductivity in Li-decorated WSH monolayer.

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Title: First-principles calculations of superconductivity in Li-decorated WSH monolayer.
Authors: Chen, Jia-Ying1 (AUTHOR), Fu, Si-Lie1,2 (AUTHOR) fusl@scnu.edu.cn, Wang, Chun-An3 (AUTHOR), Chen, Yu-Lin1 (AUTHOR), Wang, Jing-Hua1 (AUTHOR), Deng, Rong-Rong1 (AUTHOR), Xie, Ya-Peng1 (AUTHOR), Gao, Xue-Lian1 (AUTHOR), Wu, Xian-Qiu4 (AUTHOR)
Source: European Physical Journal B: Condensed Matter. May2025, Vol. 98 Issue 5, p1-7. 7p.
Subjects: Fermi level, Electronic structure, Critical temperature, Superconductivity, Density of states
Abstract: Within first-principles calculations, we construct an Li-decorated WSH monolayer (Li–WSH). Then we investigate the electronic structure, phonon dispersion, electron–phonon coupling (EPC) and superconducting property. The results show that Li atoms play a significant role in electronic structure and EPC. The introduction of Li atoms changes the electronic structure, leading to more bands crossing the Fermi level and making the bands flatter, which results in a large density of states near the Fermi level. Additionally, the strong EPC is dominant in the vibrational modes of the W and Li atoms. Due to the small mass of Li atoms, it is easy to vibrationally hybridize with other atoms, which further enhances the EPC. Based on Migdal–Eliashberg theory, the calculations predict that the critical temperature (Tc) of Li–WSH is 37.5 K with the EPC constant λ 2.23. The Tc is higher than that of reported WS2-based materials. Our research provides new guidance for two-dimensional superconductivity and is also beneficial to further theoretical study of superconductivity in WS2-based materials. [ABSTRACT FROM AUTHOR]
Copyright of European Physical Journal B: Condensed Matter is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: First-principles calculations of superconductivity in Li-decorated WSH monolayer.
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  Data: <searchLink fieldCode="AR" term="%22Chen%2C+Jia-Ying%22">Chen, Jia-Ying</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Fu%2C+Si-Lie%22">Fu, Si-Lie</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> fusl@scnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Wang%2C+Chun-An%22">Wang, Chun-An</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Yu-Lin%22">Chen, Yu-Lin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Jing-Hua%22">Wang, Jing-Hua</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Deng%2C+Rong-Rong%22">Deng, Rong-Rong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xie%2C+Ya-Peng%22">Xie, Ya-Peng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Gao%2C+Xue-Lian%22">Gao, Xue-Lian</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wu%2C+Xian-Qiu%22">Wu, Xian-Qiu</searchLink><relatesTo>4</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22European+Physical+Journal+B%3A+Condensed+Matter%22">European Physical Journal B: Condensed Matter</searchLink>. May2025, Vol. 98 Issue 5, p1-7. 7p.
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  Data: <searchLink fieldCode="DE" term="%22Fermi+level%22">Fermi level</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Critical+temperature%22">Critical temperature</searchLink><br /><searchLink fieldCode="DE" term="%22Superconductivity%22">Superconductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Density+of+states%22">Density of states</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Within first-principles calculations, we construct an Li-decorated WSH monolayer (Li–WSH). Then we investigate the electronic structure, phonon dispersion, electron–phonon coupling (EPC) and superconducting property. The results show that Li atoms play a significant role in electronic structure and EPC. The introduction of Li atoms changes the electronic structure, leading to more bands crossing the Fermi level and making the bands flatter, which results in a large density of states near the Fermi level. Additionally, the strong EPC is dominant in the vibrational modes of the W and Li atoms. Due to the small mass of Li atoms, it is easy to vibrationally hybridize with other atoms, which further enhances the EPC. Based on Migdal–Eliashberg theory, the calculations predict that the critical temperature (Tc) of Li–WSH is 37.5 K with the EPC constant λ 2.23. The Tc is higher than that of reported WS2-based materials. Our research provides new guidance for two-dimensional superconductivity and is also beneficial to further theoretical study of superconductivity in WS2-based materials. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of European Physical Journal B: Condensed Matter is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Critical temperature
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      – SubjectFull: Superconductivity
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      – SubjectFull: Density of states
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            – D: 01
              M: 05
              Text: May2025
              Type: published
              Y: 2025
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