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Xiao-Zhen Yan(颜小珍)1, Xing-Zi Zhou(周幸姿)1, Chao-Fei Liu(刘超飞)1, Yin-Li Xu(徐寅力)1, Yi-Bin Huang(黄毅斌)1, Xiao-Wei Sheng(盛晓伟)2, 3, and Yang-Mei Chen(陈杨梅)1, †. 2024: First-principles study on stability and superconductivity of ternary hydride LaYHx (x =2, 3, 6 and 8), Chinese Physics B, 33(8): 086301. doi: 10.1088/1674-1056/ad41b8

Citation:

Xiao-Zhen Yan(颜小珍)¹, Xing-Zi Zhou(周幸姿)¹, Chao-Fei Liu(刘超飞)¹, Yin-Li Xu(徐寅力)¹, Yi-Bin Huang(黄毅斌)¹, Xiao-Wei Sheng(盛晓伟)^{2, 3}, and Yang-Mei Chen(陈杨梅)^{1, †}. 2024: First-principles study on stability and superconductivity of ternary hydride LaYH_x (x =2, 3, 6 and 8), Chinese Physics B, 33(8): 086301. doi: 10.1088/1674-1056/ad41b8

First-principles study on stability and superconductivity of ternary hydride LaYH_x (x =2, 3, 6 and 8)

1 School of Science, Jiangxi University of Science and Technology, Ganzhou 341000, China;
2 Department of Physics, Anhui Normal University, Wuhu 241000, China;
3 Anhui Province Key Laboratory of Optoelectric Materials Science and Technology, Wuhu 241000, China

Received Date: 25/02/2024
Accepted Date: 22/04/2024
Fund Project:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12364003, 11804131, 11704163, 12375014, and 11875149) and the Natural Science Foundation of Jiangxi Province of China (Grant Nos. 20232BAB211022 and 20181BAB211007).

Abstract

Recent studies have shown that the La- and Y-hydrides can exhibit significant superconducting properties under high pressures. In this paper, we investigate the stability, electronic and superconducting properties of LaYH$_{x}$ ($x=2$, 3, 6 and 8) under 0-200 GPa. It is found that LaYH$_{2}$ stabilizes in the $C2/m$ phase at ambient pressure, and transforms to the $Pmmn$ phase at 67 GPa. LaYH$_{3}$ stabilizes in the $C2/m$ phase at ambient pressure, and undergoes phase transitions of $C2/m\to P2_{1}/m\to R3m$ at 12 GPa and 87 GPa, respectively. LaYH$_{6}$ stabilizes in the $P4_{3}2_{1}2$ phase at ambient pressure, and undergoes phase transitions of $P4_{3}2_{1}2\to P4/mmm \to Cmcm$ at 28 GPa and 79 GPa, respectively. LaYH$_{8}$ stabilizes in the $Imma$ phase at 60 GPa and transforms to the $P4/mmm$ phase at 117 GPa. Calculations of the electronic band structures show that the $P4/mmm$-LaYH$_{8}$ and all phases of LaYH$_{2}$ and LaYH$_{3}$ exhibit metallic character. For the metallic phases, we then study their superconducting properties. The calculated superconducting transition temperatures ($T_{\rm c}$) are 0.47 K for $C2/m$-LaYH$_{2}$ at 0 GPa, 0 K for $C2/m$-LaYH$_{3}$ at 0 GPa, and 55.51 K for $P4/mmm$-LaYH$_{8}$ at 50 GPa.
- superconductivity,
- high pressure,
- first-principles study,
- phase transitions

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First-principles study on stability and superconductivity of ternary hydride LaYH_x (x =2, 3, 6 and 8)

Received Date: 25/02/2024

Accepted Date: 22/04/2024

Fund Project:

Key words:

Abstract: Recent studies have shown that the La- and Y-hydrides can exhibit significant superconducting properties under high pressures. In this paper, we investigate the stability, electronic and superconducting properties of LaYH$_{x}$ ($x=2$, 3, 6 and 8) under 0-200 GPa. It is found that LaYH$_{2}$ stabilizes in the $C2/m$ phase at ambient pressure, and transforms to the $Pmmn$ phase at 67 GPa. LaYH$_{3}$ stabilizes in the $C2/m$ phase at ambient pressure, and undergoes phase transitions of $C2/m\to P2_{1}/m\to R3m$ at 12 GPa and 87 GPa, respectively. LaYH$_{6}$ stabilizes in the $P4_{3}2_{1}2$ phase at ambient pressure, and undergoes phase transitions of $P4_{3}2_{1}2\to P4/mmm \to Cmcm$ at 28 GPa and 79 GPa, respectively. LaYH$_{8}$ stabilizes in the $Imma$ phase at 60 GPa and transforms to the $P4/mmm$ phase at 117 GPa. Calculations of the electronic band structures show that the $P4/mmm$-LaYH$_{8}$ and all phases of LaYH$_{2}$ and LaYH$_{3}$ exhibit metallic character. For the metallic phases, we then study their superconducting properties. The calculated superconducting transition temperatures ($T_{\rm c}$) are 0.47 K for $C2/m$-LaYH$_{2}$ at 0 GPa, 0 K for $C2/m$-LaYH$_{3}$ at 0 GPa, and 55.51 K for $P4/mmm$-LaYH$_{8}$ at 50 GPa.

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First-principles study on stability and superconductivity of ternary hydride LaYHx (x =2, 3, 6 and 8)

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通讯作者: 陈斌, bchen63@163.com

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