Superconductivity and superionicity in doped rare-earth metal hydrides: Insights from first-principle calculations
Hydrides have attracted elemental attention due to their potential for high-temperature superconductivity under pressure, with recent discoveries pushing the boundaries of this field. In this study, we systematically investigated the superconducting and superionic properties of rare-earth metal hydr...
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Elsevier
2025-06-01
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| Series: | Computational Materials Today |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2950463525000031 |
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| author | Zifan Wang Heejung Kim Ji Hoon Shim Duck Young Kim |
| author_facet | Zifan Wang Heejung Kim Ji Hoon Shim Duck Young Kim |
| author_sort | Zifan Wang |
| collection | DOAJ |
| description | Hydrides have attracted elemental attention due to their potential for high-temperature superconductivity under pressure, with recent discoveries pushing the boundaries of this field. In this study, we systematically investigated the superconducting and superionic properties of rare-earth metal hydrides with Fm3̅m symmetry, doped with carbon and nitrogen. By introducing highly electronegative elements at the tetrahedral sites or octahedral sites, we explored the effects of doping and hydrogen vacancies. Using first-principles calculations, we identified several metastable structures at ambient pressure with superconducting transition temperatures (Tc) reaching up to 14 K. Additionally, ab initio molecular dynamics simulations revealed superionic behavior, which coexists with superconductivity in these compounds. The electride nature of pure rare-earth metals plays a crucial role in driving superconductivity at low temperatures and enabling the transition to superionicity at higher temperatures. Our results highlight the potential of rare-earth metal hydrides as a novel class of superconductors, exhibiting both superconductivity and superionicity, with intriguing implications for future materials design. |
| format | Article |
| id | doaj-art-a2e920f31236497496b670bfe54e49f4 |
| institution | OA Journals |
| issn | 2950-4635 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Computational Materials Today |
| spelling | doaj-art-a2e920f31236497496b670bfe54e49f42025-08-20T01:57:12ZengElsevierComputational Materials Today2950-46352025-06-01610002710.1016/j.commt.2025.100027Superconductivity and superionicity in doped rare-earth metal hydrides: Insights from first-principle calculationsZifan Wang0Heejung Kim1Ji Hoon Shim2Duck Young Kim3Center for High Pressure Science & Technology Advanced Research (HPSTAR), Shanghai 201203, PR ChinaCenter for Theoretical Physics, Seoul National University, Seoul 08826, Republic of KoreaDepartment of Chemistry, POSTECH, Pohang 37673, Republic of KoreaCenter for High Pressure Science & Technology Advanced Research (HPSTAR), Shanghai 201203, PR China; Division of Advanced Nuclear Engineering, POSTECH, Pohang 3673, Republic of Korea; Corresponding author at: Center for High Pressure Science & Technology Advanced Research (HPSTAR), Shanghai 201203, PR China.Hydrides have attracted elemental attention due to their potential for high-temperature superconductivity under pressure, with recent discoveries pushing the boundaries of this field. In this study, we systematically investigated the superconducting and superionic properties of rare-earth metal hydrides with Fm3̅m symmetry, doped with carbon and nitrogen. By introducing highly electronegative elements at the tetrahedral sites or octahedral sites, we explored the effects of doping and hydrogen vacancies. Using first-principles calculations, we identified several metastable structures at ambient pressure with superconducting transition temperatures (Tc) reaching up to 14 K. Additionally, ab initio molecular dynamics simulations revealed superionic behavior, which coexists with superconductivity in these compounds. The electride nature of pure rare-earth metals plays a crucial role in driving superconductivity at low temperatures and enabling the transition to superionicity at higher temperatures. Our results highlight the potential of rare-earth metal hydrides as a novel class of superconductors, exhibiting both superconductivity and superionicity, with intriguing implications for future materials design.http://www.sciencedirect.com/science/article/pii/S2950463525000031Hydride superconductorDopingSuperionicityElectride |
| spellingShingle | Zifan Wang Heejung Kim Ji Hoon Shim Duck Young Kim Superconductivity and superionicity in doped rare-earth metal hydrides: Insights from first-principle calculations Computational Materials Today Hydride superconductor Doping Superionicity Electride |
| title | Superconductivity and superionicity in doped rare-earth metal hydrides: Insights from first-principle calculations |
| title_full | Superconductivity and superionicity in doped rare-earth metal hydrides: Insights from first-principle calculations |
| title_fullStr | Superconductivity and superionicity in doped rare-earth metal hydrides: Insights from first-principle calculations |
| title_full_unstemmed | Superconductivity and superionicity in doped rare-earth metal hydrides: Insights from first-principle calculations |
| title_short | Superconductivity and superionicity in doped rare-earth metal hydrides: Insights from first-principle calculations |
| title_sort | superconductivity and superionicity in doped rare earth metal hydrides insights from first principle calculations |
| topic | Hydride superconductor Doping Superionicity Electride |
| url | http://www.sciencedirect.com/science/article/pii/S2950463525000031 |
| work_keys_str_mv | AT zifanwang superconductivityandsuperionicityindopedrareearthmetalhydridesinsightsfromfirstprinciplecalculations AT heejungkim superconductivityandsuperionicityindopedrareearthmetalhydridesinsightsfromfirstprinciplecalculations AT jihoonshim superconductivityandsuperionicityindopedrareearthmetalhydridesinsightsfromfirstprinciplecalculations AT duckyoungkim superconductivityandsuperionicityindopedrareearthmetalhydridesinsightsfromfirstprinciplecalculations |