First-principles study on stability and superconductivity of ternary hydride LaYH_(x)(x=2,3,6 and 8)
First-principles study on stability and superconductivity of ternary hydride LaYHx ( x =2, 3, 6 and 8)作者机构:School of ScienceJiangxi University of Science and TechnologyGanzhou 341000China Department of PhysicsAnhui Normal UniversityWuhu 241000China Anhui Province Key Laboratory of Optoelectric Materials Science and TechnologyWuhu 241000China
出 版 物:《Chinese Physics B》 (中国物理B(英文版))
年 卷 期:2024年第33卷第8期
页 面:415-420页
核心收录:
学科分类:07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学]
基 金:Project supported by the National Natural Science Foundation of China (Grant Nos.12364003,11804131,11704163,12375014,and 11875149) the Natural Science Foundation of Jiangxi Province of China (Grant Nos.20232BAB211022 and 20181BAB211007)
主 题:superconductivity high pressure first-principles study phase transitions
摘 要:Recent studies have shown that the La-and Y-hydrides can exhibit significant superconducting properties under high *** this paper,we investigate the stability,electronic and superconducting properties of LaYH_(x)(x=2,3,6 and 8)under 0-200 *** is found that LaYH_(2) stabilizes in the C2/m phase at ambient pressure,and transforms to the Pmmn phase at 67 ***_(3) stabilizes in the C2/m phase at ambient pressure,and undergoes phase transitions of C2/m→P2_(1)/m→R3m at 12 GPa and 87 GPa,***_(6) stabilizes in the P4_32_12 phase at ambient pressure,and undergoes phase transitions of P4_(3)2_(1)2→P4/mmm→Cmcm at 28 GPa and 79 GPa,***_(8) stabilizes in the Imma phase at 60 GPa and transforms to the P4/mmm phase at 117 *** of the electronic band structures show that the P4/mmm-LaYH_(8) and all phases of LaYH_(2) and LaYH_(3) exhibit metallic *** the metallic phases,we then study their superconducting *** calculated superconducting transition temperatures(T_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.