Superconducting high pressure phase of germane

摘要：

　　High-pressure structures of germane (Gel4) have been explored through ab initio evolutionary methodology to reveal a metallic monoclinic structure of C2/c (4 molecules/cell).The C2/c structure consists of layer-like motifs containing novel ”H2” units.Enthalpy calculations suggest a remarkably wide decomposition (Ge+H2) pressure range of 0-196 GPa, above which C2/c structure is stable.Perturbative linear response calculations for C2/c GeH4 at 220 GPa predict a large electron-phonon coupling parameter of 1.12 and the resulting superconducting critical temperature reaches 64 K.

作者: Guoying Gao Artem R.Oganov Aitor Bergara Miguel Martinez-Canales Tian Cui Toshiaki IITAKA Yanming Ma Guangtian Zou

作者单位: National Lab of Superhard Materials, Jilin University, Changchun 130012, P.R.China Laboratory of Crystallography, Department of Materials, ETH Zurich, Wolfgang-Pauli-Str 10, CH-8093 Z Materia Kondentsatuaren Fisika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsita Computational Astrophysics Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan National Lab of Superhard Materials, Jilin University, Changchun 130012, P.R.China;Laboratory of Cry

会议类型: 国内会议

会议名称: 第六届全国青年计算物理学术交流会

会议地点: 太原

会议语种:英文

页码: 40-48

在线出版日期: 2011-08-17（万方平台首次上网日期，不代表论文的发表时间）