Potential high-Tc superconductivity in YCeH and LaCeH under pressure
نویسندگان
چکیده
Lanthanum, yttrium, and cerium hydrides are the three most well-known superconducting binary (La-H, Y-H, Ce-H systems), which have gained great attention in both theoretical experimental studies. Recent studies shown that ternary composed of lanthanum yttrium can achieve high superconductivity around 253 K. In this study we employ evolutionary-algorithm-based crystal structure prediction (CSP) method first-principles calculations to investigate stability (Y, Ce) (La, under pressure. Our show there multiple stable phases Y-Ce-H La-Ce-H systems, among $P4/mmm$-YCeH$_{8}$, $P\bar{6}m2$-YCeH$_{18}$, $R\bar{3}m$-YCeH$_{20}$, $P4/mmm$-LaCeH$_{8}$, $R\bar{3}m$-LaCeH$_{20}$ possessing H$_{18}$, H$_{29}$ H$_{32}$ clathrate structures maintain thermodynamic lattice-dynamic stabilities. addition, also find these a strong resistance decomposition at temperature. Electron-phonon coupling only five exhibit high-temperature superconductivity. The transition temperatures ($T_\mathrm{c}$) $R\bar{3}m$-LaCeH$_{20}$, $P\bar{6}m2$-YCeH$_{18}$ predicted using Allen-Dynes-modified McMillan formula be 122 K 300 GPa, 116 250 173 150 respectively. Moreover, pressure stabilize lowered suggesting an accessible condition for its high-pressure synthesis.
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ژورنال
عنوان ژورنال: Materials Today Physics
سال: 2022
ISSN: ['2542-5293']
DOI: https://doi.org/10.1016/j.mtphys.2022.100873