Ab initio studies of copper hydrides under high pressure

被引:8
|
作者
Xiao, Xue-Hui [1 ]
Duan, De-Fang [1 ]
Ma, Yan-Bin [1 ]
Xie, Hui [1 ]
Song, Hao [1 ]
Li, Da [1 ]
Tian, Fu-Bo [1 ]
Liu, Bing-Bing [1 ]
Yu, Hong-Yu [1 ]
Cui, Tian [1 ]
机构
[1] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Jilin, Peoples R China
基金
中国国家自然科学基金; 国家重点研发计划;
关键词
copper hydrides; superconductivity; density functional theory;
D O I
10.1007/s11467-019-0894-3
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The crystal structure, electronic structure, and superconductivity of copper hydrides at high pressure have been studied by ab initio calculation. Consistent with experimental report, results show that the predicted stoichiometry Cu2H with the P-3m1 space group is stable above 16.8 GPa. The stoichiometry of CuH with the Fm-3m space group is predicted to be synthesized above 30 GPa, but it is metastable and dynamical instable up to 120 GPa. The electronic band calculations reveal that Cu2H is a good metal at a stable pressure range, whereas CuH is an insulator. Moreover, the other hydrogen-rich compounds CuH2 and CuH3 are thermodynamically and dynamically unstable, respectively. The calculated superconducting transition temperature (T-c) of Cu2H at 40 GPa is 0.028 K by using the Allen-Dynes modified McMillan equation.
引用
收藏
页数:6
相关论文
共 50 条
  • [21] Ab initio study on the high superconducting transition temperature in calcium under high pressure
    Ishikawa, T.
    Nagara, H.
    Kusakabe, K.
    Suzuki, N.
    HIGH PRESSURE RESEARCH, 2009, 29 (02) : 204 - 207
  • [22] Ab initio study of germanium-hydride compounds under high pressure
    Hou, PuGeng
    Tian, FuBo
    Li, Da
    Zhao, ZhongLong
    Duan, DeFang
    Zhang, HuaDi
    Sha, XiaoJing
    Liu, BingBing
    Cui, Tian
    RSC ADVANCES, 2015, 5 (25) : 19432 - 19438
  • [23] Ab initio investigation of CaO-ZnO alloys under high pressure
    Xiaojing Sha
    Fubo Tian
    Da Li
    Defang Duan
    Binhua Chu
    Yunxian Liu
    Bingbing Liu
    Tian Cui
    Scientific Reports, 5
  • [24] Ab initio calculations of the wolframite MnWO4 under high pressure
    Lopez-Moreno, S.
    Romero, A. H.
    Rodriguez-Hernandez, P.
    Munoz, A.
    HIGH PRESSURE RESEARCH, 2009, 29 (04) : 578 - 581
  • [25] Ab initio investigations of TlI-type compounds under high pressure
    Becker, D
    Beck, HP
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2004, 219 (06): : 348 - 358
  • [26] Ab initio investigation of CaO-ZnO alloys under high pressure
    Sha, Xiaojing
    Tian, Fubo
    Li, Da
    Duan, Defang
    Chu, Binhua
    Liu, Yunxian
    Liu, Bingbing
    Cui, Tian
    SCIENTIFIC REPORTS, 2015, 5
  • [27] Ab Initio Study of the Crystalline Structure of HgS under Low and High Pressure
    Aidouni, Ahmed Amine
    Aissat, Abdelkader
    Ould-Mohamed, Mounir
    Benamar, Mohamed El Amine
    Dupont, Samuel
    Vilcot, Jean Pierre
    CRYSTALS, 2024, 14 (09)
  • [28] Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure
    Zhang, Lijun
    Niu, Yingli
    Li, Quan
    Cui, Tian
    Wang, Yi
    Ma, Yanming
    He, Zhi
    Zou, Guangtian
    SOLID STATE COMMUNICATIONS, 2007, 141 (11) : 610 - 614
  • [29] Melting of Sodium under high pressure. An ab-initio study
    Gonzalez, D. J.
    Gonzalez, L. E.
    PROCEEDINGS FOR THE XV LIQUID AND AMORPHOUS METALS (LAM-15) INTERNATIONAL CONFERENCE, 2015, 1673
  • [30] Ab initio studies of high-pressure transformations in GeO2
    Lodziana, Z
    Parlinski, K
    Hafner, J
    PHYSICAL REVIEW B, 2001, 63 (13)