Investigation of stable germane structures under high-pressure. Issue 41 (1st October 2015)

• Record Type: Journal Article
• Authors: Zhang, Huadi; Jin, Xilian; Lv, Yunzhou; Zhuang, Quan; Lv, Qianqian; Liu, Yunxian; Bao, Kuo; Li, Da; Liu, Bingbing; Cui, Tian
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 41(2015)
• Page Start: 27630
• Page End: 27635
• Publication Date: 2015-10-01
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp03807c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The evolutionary structure-searching method discovers that the energetically preferred compounds of germane can be synthesized at a pressure of 190 GPa. Abstract : The evolutionary structure-searching method discovers that the energetically preferred compounds of germane can be synthesized at a pressure of 190 GPa. New structures with the space groups Ama 2 and C 2/ c proposed here contain semimolecular H2 and V-type H3 units, respectively. Electronic structure analysis shows the metallic character and charge transfer from Ge to H. The conductivity of the two structures originates from the electrons around the hydrogen atoms. Further electron–phonon coupling calculations predict that the two phases are superconductors with a high T c of 47–57 K for Ama 2 at 250 GPa and 70–84 K for C 2/ c at 500 GPa from quasi-harmonic approximation calculations, which may be higher than under actual conditions.