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Ab Initio Investigation on the Doped H3S by V, VI, and VII Group Elements Under High Pressure

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Abstract

The influence of doping on the high-Tc superconductor Im-3 m-H3S has attracted great attention since the addition of the external elements is expected to further increase the Tc value or lower the stable pressure of H3S. Here, we systematically investigated the electronic structures and superconductive properties of H6SX (X = N, P, As, O, Se, F, Cl, and Br) through first-principle calculations at 200 GPa. Only H6SP, H6SSe, and H6SBr are dynamically stable and the Tc of H6SSe can reach 182 K. The bonding analysis shows that stronger covalent interactions are beneficial for higher Tc values for these ternary metallic covalent superconductors. The improvement of Tc in doped H3S systems could be obtained through introducing stronger covalent interactions and light atomic massive. In addition, we found that the replacement of Br atoms can reduce the stable pressure of H3S to 150 GPa with Tc about 159–174 K.

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Funding

This work was supported by the National Natural Science Foundation of China (No. 11674122 and No. 12122405), Fundamental Research Funds for the Provincial Universities of Zhejiang (GK219909299001-012), Jilin Provincial Science and Technology Development Project of China (20170520116JH), and parts of calculations were performed in the High Performance Computing Center (HPCC) of Jilin University and TianHe-1(A) at the National Supercomputer Center in Tianjin.

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Authors and Affiliations

  1. College of Electronics and Information, Hangzhou Dianzi University, Hangzhou, 310018, China

    Ziji Shao

  2. State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People’s Republic of China

    Hao Song, Hongyu Yu & Defang Duan

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  1. Ziji Shao
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  2. Hao Song
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Correspondence to Defang Duan.

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Shao, Z., Song, H., Yu, H. et al. Ab Initio Investigation on the Doped H3S by V, VI, and VII Group Elements Under High Pressure. J Supercond Nov Magn 35, 979–986 (2022). https://doi.org/10.1007/s10948-021-06061-z

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  • DOI: https://doi.org/10.1007/s10948-021-06061-z

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