Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866917529400639488 |
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| author | Verma, Ashok K. Modak, P. |
| author_facet | Verma, Ashok K. Modak, P. |
| contents | In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of LiH12, which shows promise as a high-temperature superconductor. Our Bader charge analysis suggests that electron transfer from Li to H atoms tunes the intra- and inter-molecular H-H distances, which are critical for the metallization of molecular hydrogen. This modulation alters the interaction between bonding and anti-bonding 1s states of hydrogen molecules. Furthermore, Li ions serve as stabilizers for the distorted H2 molecular network through ionic interactions. Numerical solutions to the fully anisotropic Migdal-Eliashberg equations reveals that this phase could exhibit superconductivity above 300 K at a pressure of 250 GPa, a pressure value that is typically achievable using a diamond anvil cell. Detailed analysis of species-specific phonons and the Eliashberg function shows that low- and intermediate-energy phonons are crucial in promoting strong electron-phonon coupling. Thus, our study establishes lithium doping as a promising approach to induce high-temperature superconductivity in compressed molecular hydrogen without causing molecular dissociation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_04256 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping Verma, Ashok K. Modak, P. Superconductivity In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of LiH12, which shows promise as a high-temperature superconductor. Our Bader charge analysis suggests that electron transfer from Li to H atoms tunes the intra- and inter-molecular H-H distances, which are critical for the metallization of molecular hydrogen. This modulation alters the interaction between bonding and anti-bonding 1s states of hydrogen molecules. Furthermore, Li ions serve as stabilizers for the distorted H2 molecular network through ionic interactions. Numerical solutions to the fully anisotropic Migdal-Eliashberg equations reveals that this phase could exhibit superconductivity above 300 K at a pressure of 250 GPa, a pressure value that is typically achievable using a diamond anvil cell. Detailed analysis of species-specific phonons and the Eliashberg function shows that low- and intermediate-energy phonons are crucial in promoting strong electron-phonon coupling. Thus, our study establishes lithium doping as a promising approach to induce high-temperature superconductivity in compressed molecular hydrogen without causing molecular dissociation. |
| title | Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2505.04256 |