Pressure-induced novel phases with the high-Tc superconductivity in zirconium dihydride

被引：1

作者：

Tang, Libiao ^{[1
]}

Zhang, Jinquan ^{[1
]}

Jin, Yuanyuan ^{[1
]}

Kong, Panlong ^{[2
]}

Li, Song ^{[1
]}

Huo, Dongming ^{[3
]}

Zhang, Chuanzhao ^{[1
]}

Kuang, Fangguang ^{[4
]}

机构：

[1] Yangtze Univ, Dept Phys & Optoelect Engn, Jingzhou 434023, Peoples R China

[2] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Chengdu 610031, Peoples R China

[3] Anhui Polytech Univ, Coll Elect Engn, Wuhu 241000, Peoples R China

[4] Gannan Normal Univ, Sch Phys & Elect Informat, Ganzhou 341000, Peoples R China

来源：

MATERIALS TODAY COMMUNICATIONS | 2024年 / 40卷

基金：

中国国家自然科学基金;

关键词：

High pressure; Zero-point energy; Structural transition; Electronic structure; Superconductivity; GENERALIZED GRADIENT APPROXIMATION; ELECTRONIC-STRUCTURE; METALLIC HYDROGEN; HYDRIDES; PREDICTION; CRYSTAL; 1ST-PRINCIPLES; TRANSITIONS; EXCHANGE;

D O I：

10.1016/j.mtcomm.2024.109516

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The unprecedented structures in hydrides could be uncovered under high pressure, which probably possess unusual properties, such as high-Tc superconductivity. Here, the structural transition of ZrH2 at 0-500 GPa are comprehensively explored by using the evolutionary algorithm in the universal structure predictor combined with first-principles calculations. Three new phases are found: Pnma-ZrH2, P-3m1-ZrH2 and R-3m-ZrH2, with dynamic stability. Moreover, the sequence of phases of ZrH2 under pressure is I4/mmm -> P4/nmm -> Pnma -> P3m1 -> R-3m with the zero-point energy effects. Structural feature, electronic properties, bonding characters and superconductivity of all the ZrH2 are analyzed in detail. More importantly, the superconducting critical temperature Tc values for P-3m1 at 440 GPa and R-3m at 500 GPa are 17.70-20.14 K and 26.68-30.03 K, respectively, which stems from the strong electron-phonon coupling.

引用

页数：7

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