Pressure-induced superconductivity of Ac-B-H hydrides.
Phys Chem Chem Phys
; 25(33): 22032-22039, 2023 Aug 23.
Article
em En
| MEDLINE
| ID: mdl-37555344
ABSTRACT
The search for room-temperature superconductors among high-pressure hydrides is a hot research topic. In this study, the structures, stabilities and superconducting properties of ternary Ac-B-H hydrides were studied using a genetic algorithm (GA) combined with density functional theory (DFT) calculations. It was shown that the R3Ìm-AcBH8 and I4/mmm-AcB2H8 structures were thermodynamically and dynamically stable above 70 and 125 GPa, respectively. In the R3Ìm-AcBH8 structure, the BH6 unit and the dispersed H atoms were bonded to form a corrugated structure. The I4/mmm-AcB2H8 structure contained a cage and the Ac atom located at the cage center. The calculations of the electron-phonon coupling showed that the R3Ìm-AcBH8 and I4/mmm-AcB2H8 structures had Tc values of 140 K (70 GPa) and 99 K (125 GPa), respectively. The analyses of the phonon dispersion curves revealed that electron-phonon coupling was closely related to the vibrations of the B-H bonds.
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MEDLINE
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En
Ano de publicação:
2023
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Article