Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides
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arXiv
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| Autores principales: | , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866912136565882880 |
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| author | Gu, Tingting Cui, Wenwen Hao, Jian Shi, Jingming Durajski, Artur P. Liu, Hanyu Li, Yinwei |
| author_facet | Gu, Tingting Cui, Wenwen Hao, Jian Shi, Jingming Durajski, Artur P. Liu, Hanyu Li, Yinwei |
| contents | Ternary hydrides are considered as the ideal candidates with high critical temperature (Tc) stabilized at submegabar pressure, evidenced by the recent discoveries in LaBeH8 (110 K at 80 GPa) and LaB2H8 (106 K at 90 GPa). Here, we investigate the crystal structures and superconductivity of an Ac-B-H system under pressures of 100 and 200 GPa by using an advanced structure method combined with first-principles calculations. As a result, nine stable compounds were identified, where B atoms are bonded with H atoms in the formation with diverse BHx motifs, e.g., methanelike (BH4), polythenelike, (BH2)n,andBH6 octahedron. Among them, seven Ac-B-H compounds were found to become superconductive. In particular, AcBH7 was estimated to have a Tc of 122 K at 70 GPa. Our in-depth analysis reveals that the B-H interactions in the BH6 units play a key role in its high superconductivity and stability at submegabar pressure. Our current results provide a guidance for future experiments to synthesize ternary hydride superconductors with high-Tc at moderate pressure. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_19014 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides Gu, Tingting Cui, Wenwen Hao, Jian Shi, Jingming Durajski, Artur P. Liu, Hanyu Li, Yinwei Superconductivity Ternary hydrides are considered as the ideal candidates with high critical temperature (Tc) stabilized at submegabar pressure, evidenced by the recent discoveries in LaBeH8 (110 K at 80 GPa) and LaB2H8 (106 K at 90 GPa). Here, we investigate the crystal structures and superconductivity of an Ac-B-H system under pressures of 100 and 200 GPa by using an advanced structure method combined with first-principles calculations. As a result, nine stable compounds were identified, where B atoms are bonded with H atoms in the formation with diverse BHx motifs, e.g., methanelike (BH4), polythenelike, (BH2)n,andBH6 octahedron. Among them, seven Ac-B-H compounds were found to become superconductive. In particular, AcBH7 was estimated to have a Tc of 122 K at 70 GPa. Our in-depth analysis reveals that the B-H interactions in the BH6 units play a key role in its high superconductivity and stability at submegabar pressure. Our current results provide a guidance for future experiments to synthesize ternary hydride superconductors with high-Tc at moderate pressure. |
| title | Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2411.19014 |