Pressure-induced superconductivity of Ac-B-H hydrides

Wen-Hua Li; Wen-Hua Yang; Wen-Cai Lu

doi:10.1039/d3cp02099a

Pressure-induced superconductivity of Ac-B-H hydrides

Phys Chem Chem Phys. 2023 Aug 23;25(33):22032-22039. doi: 10.1039/d3cp02099a.

Authors

Wen-Hua Li¹, Wen-Hua Yang¹, Wen-Cai Lu^{1

2}

Affiliations

¹ College of Physics, Qingdao University, Qingdao, Shandong 266071, P. R. China. wencailu@jlu.edu.cn.
² Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, P. R. China.

PMID: 37555344
DOI: 10.1039/d3cp02099a

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 R3̄m-AcBH₈ and I4/mmm-AcB₂H₈ structures were thermodynamically and dynamically stable above 70 and 125 GPa, respectively. In the R3̄m-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 R3̄m-AcBH₈ and I4/mmm-AcB₂H₈ structures had T_c 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.