High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures
Hydrogen-rich superhydrides are promising high-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>T</mi><mi>c</mi></msub></semantics></math></inline-formula>...
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| Format: | Article |
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MDPI AG
2022-01-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/12/2/874 |
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| author | Yao Wei Francesco Macheda Zelong Zhao Terence Tse Evgeny Plekhanov Nicola Bonini Cedric Weber |
| author_facet | Yao Wei Francesco Macheda Zelong Zhao Terence Tse Evgeny Plekhanov Nicola Bonini Cedric Weber |
| author_sort | Yao Wei |
| collection | DOAJ |
| description | Hydrogen-rich superhydrides are promising high-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>T</mi><mi>c</mi></msub></semantics></math></inline-formula> superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g., LaH<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>10</mn></msub></semantics></math></inline-formula> at 170 GPa and CeH<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>9</mn></msub></semantics></math></inline-formula> at 150 GPa. Superconductivity is believed to be closely related to the high vibrational modes of the bound hydrogen ions. Here, we studied the limit of extreme pressures (above 200 GPa) where lanthanide hydrides with large hydrogen content have been reported. We focused on LaH<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>16</mn></msub></semantics></math></inline-formula> and CeH<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>16</mn></msub></semantics></math></inline-formula>, two prototype candidates for achieving a large electronic contribution from hydrogen in the electron–phonon coupling. In this work, we propose a first-principles calculation platform with the inclusion of many-body corrections to evaluate the detailed physical properties of the Ce–H and La–H systems and to understand the structure, stability, and superconductivity of these systems at ultra-high pressure. We provide a practical approach to further investigate conventional superconductivity in hydrogen-rich superhydrides. We report that density functional theory provides accurate structure and phonon frequencies, but many-body corrections lead to an increase of the critical temperature, which is associated with the spectral weight transfer of the f-states. |
| first_indexed | 2024-03-10T01:57:56Z |
| format | Article |
| id | doaj.art-7fc618cbb8ec458e86e3b44210791484 |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T01:57:56Z |
| publishDate | 2022-01-01 |
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| spelling | doaj.art-7fc618cbb8ec458e86e3b442107914842023-11-23T12:54:22ZengMDPI AGApplied Sciences2076-34172022-01-0112287410.3390/app12020874High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme PressuresYao Wei0Francesco Macheda1Zelong Zhao2Terence Tse3Evgeny Plekhanov4Nicola Bonini5Cedric Weber6Theory and Simulation of Condensed Matter (TSCM), King’s College London, The Strand, London WC2R 2LS, UKTheory and Simulation of Condensed Matter (TSCM), King’s College London, The Strand, London WC2R 2LS, UKTheory and Simulation of Condensed Matter (TSCM), King’s College London, The Strand, London WC2R 2LS, UKTheory and Simulation of Condensed Matter (TSCM), King’s College London, The Strand, London WC2R 2LS, UKTheory and Simulation of Condensed Matter (TSCM), King’s College London, The Strand, London WC2R 2LS, UKTheory and Simulation of Condensed Matter (TSCM), King’s College London, The Strand, London WC2R 2LS, UKTheory and Simulation of Condensed Matter (TSCM), King’s College London, The Strand, London WC2R 2LS, UKHydrogen-rich superhydrides are promising high-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>T</mi><mi>c</mi></msub></semantics></math></inline-formula> superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g., LaH<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>10</mn></msub></semantics></math></inline-formula> at 170 GPa and CeH<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>9</mn></msub></semantics></math></inline-formula> at 150 GPa. Superconductivity is believed to be closely related to the high vibrational modes of the bound hydrogen ions. Here, we studied the limit of extreme pressures (above 200 GPa) where lanthanide hydrides with large hydrogen content have been reported. We focused on LaH<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>16</mn></msub></semantics></math></inline-formula> and CeH<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>16</mn></msub></semantics></math></inline-formula>, two prototype candidates for achieving a large electronic contribution from hydrogen in the electron–phonon coupling. In this work, we propose a first-principles calculation platform with the inclusion of many-body corrections to evaluate the detailed physical properties of the Ce–H and La–H systems and to understand the structure, stability, and superconductivity of these systems at ultra-high pressure. We provide a practical approach to further investigate conventional superconductivity in hydrogen-rich superhydrides. We report that density functional theory provides accurate structure and phonon frequencies, but many-body corrections lead to an increase of the critical temperature, which is associated with the spectral weight transfer of the f-states.https://www.mdpi.com/2076-3417/12/2/874superconductivityelectronic interactionshigh pressure |
| spellingShingle | Yao Wei Francesco Macheda Zelong Zhao Terence Tse Evgeny Plekhanov Nicola Bonini Cedric Weber High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures Applied Sciences superconductivity electronic interactions high pressure |
| title | High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures |
| title_full | High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures |
| title_fullStr | High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures |
| title_full_unstemmed | High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures |
| title_short | High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures |
| title_sort | high temperature superconductivity in the lanthanide hydrides at extreme pressures |
| topic | superconductivity electronic interactions high pressure |
| url | https://www.mdpi.com/2076-3417/12/2/874 |
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