Quantum lattice dynamics and their importance in ternary superhydride clathrates
Abstract The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material’s properties. Taking a detailed look at the dynamic stability of the recently predicted BaSiH8 phase, we find that the inclusion of anharmonic quantum ionic effects leads to an in...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-10-01
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| Series: | Communications Physics |
| Online Access: | https://doi.org/10.1038/s42005-023-01413-8 |
| _version_ | 1826983553226768384 |
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| author | Roman Lucrezi Eva Kogler Simone Di Cataldo Markus Aichhorn Lilia Boeri Christoph Heil |
| author_facet | Roman Lucrezi Eva Kogler Simone Di Cataldo Markus Aichhorn Lilia Boeri Christoph Heil |
| author_sort | Roman Lucrezi |
| collection | DOAJ |
| description | Abstract The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material’s properties. Taking a detailed look at the dynamic stability of the recently predicted BaSiH8 phase, we find that the inclusion of anharmonic quantum ionic effects leads to an increase in the critical dynamical pressure to 20 GPa as compared to 5 GPa within the harmonic approximation. We identify the change in the crystal structure due to quantum ionic effects to be the main driving force for this increase and demonstrate that this can already be understood at the harmonic level by considering zero-point energy corrections to the total electronic energy. In fact, the previously determined critical pressure of kinetic stability p kin = 30 GPa still poses a stricter bound for the synthesizability of BaSiH8 and similar hydride materials than the dynamical stability and therefore constitutes a more rigorous and accurate estimate for the experimental realizability of these structures. |
| first_indexed | 2024-03-10T17:41:31Z |
| format | Article |
| id | doaj.art-2d0f52fe3a204c14ba2d35b7aa2e5af8 |
| institution | Directory Open Access Journal |
| issn | 2399-3650 |
| language | English |
| last_indexed | 2025-02-18T06:38:59Z |
| publishDate | 2023-10-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Physics |
| spelling | doaj.art-2d0f52fe3a204c14ba2d35b7aa2e5af82024-11-10T12:28:44ZengNature PortfolioCommunications Physics2399-36502023-10-01611810.1038/s42005-023-01413-8Quantum lattice dynamics and their importance in ternary superhydride clathratesRoman Lucrezi0Eva Kogler1Simone Di Cataldo2Markus Aichhorn3Lilia Boeri4Christoph Heil5Institute of Theoretical and Computational Physics, Graz University of Technology, NAWI GrazInstitute of Theoretical and Computational Physics, Graz University of Technology, NAWI GrazInstitute of Theoretical and Computational Physics, Graz University of Technology, NAWI GrazInstitute of Theoretical and Computational Physics, Graz University of Technology, NAWI GrazDipartimento di Fisica, Sapienza Università di RomaInstitute of Theoretical and Computational Physics, Graz University of Technology, NAWI GrazAbstract The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material’s properties. Taking a detailed look at the dynamic stability of the recently predicted BaSiH8 phase, we find that the inclusion of anharmonic quantum ionic effects leads to an increase in the critical dynamical pressure to 20 GPa as compared to 5 GPa within the harmonic approximation. We identify the change in the crystal structure due to quantum ionic effects to be the main driving force for this increase and demonstrate that this can already be understood at the harmonic level by considering zero-point energy corrections to the total electronic energy. In fact, the previously determined critical pressure of kinetic stability p kin = 30 GPa still poses a stricter bound for the synthesizability of BaSiH8 and similar hydride materials than the dynamical stability and therefore constitutes a more rigorous and accurate estimate for the experimental realizability of these structures.https://doi.org/10.1038/s42005-023-01413-8 |
| spellingShingle | Roman Lucrezi Eva Kogler Simone Di Cataldo Markus Aichhorn Lilia Boeri Christoph Heil Quantum lattice dynamics and their importance in ternary superhydride clathrates Communications Physics |
| title | Quantum lattice dynamics and their importance in ternary superhydride clathrates |
| title_full | Quantum lattice dynamics and their importance in ternary superhydride clathrates |
| title_fullStr | Quantum lattice dynamics and their importance in ternary superhydride clathrates |
| title_full_unstemmed | Quantum lattice dynamics and their importance in ternary superhydride clathrates |
| title_short | Quantum lattice dynamics and their importance in ternary superhydride clathrates |
| title_sort | quantum lattice dynamics and their importance in ternary superhydride clathrates |
| url | https://doi.org/10.1038/s42005-023-01413-8 |
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