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

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

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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 LaYHx(x=2,3,6 and 8)under 0-200 GPa.It is found that LaYH2 stabilizes in the C2/m phase at ambient pressure,and transforms to the Pmmn phase at 67 GPa.LaYH3 stabilizes in the C2/m phase at ambient pressure,and undergoes phase transitions of C2/m → P21/m → R3m at 12 GPa and 87 GPa,respectively.LaYH6 stabilizes in the P43212 phase at ambient pressure,and undergoes phase transitions of P43212 → P4/mmm → Cmcm at 28 GPa and 79 GPa,respectively.LaYH8 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-LaYH8 and all phases of LaYH2 and LaYH3 exhibit metallic character.For the metallic phases,we then study their superconducting properties.The calculated superconducting transition temperatures(Tc)are 0.47 K for C2/m-LaYH2 at 0 GPa,0 K for C2/m-LaYH3 at 0 GPa,and 55.51 K for P4/mmm-LaYH8 at 50 GPa.

superconductivityhigh pressurefirst-principles studyphase transitions

颜小珍、周幸姿、刘超飞、徐寅力、黄毅斌、盛晓伟、陈杨梅

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School of Science,Jiangxi University of Science and Technology,Ganzhou 341000,China

Department of Physics,Anhui Normal University,Wuhu 241000,China

Anhui Province Key Laboratory of Optoelectric Materials Science and Technology,Wuhu 241000,China

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNatural Science Foundation of Jiangxi Province of ChinaNatural Science Foundation of Jiangxi Province of China

123640031180413111704163123750141187514920232BAB21102220181BAB211007

2024

10.1088/1674-1056/ad41b8

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2024.33(8)