Electronic, Vibrational, and Superconducting Properties of High-Pressure Metallic SiH4: ab initio Calculations
YAN Yan1,2, GONG Jie3, ZONG Zhan-Guo1,2
1School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 1300222Applied Physics Institute, Changchun University, Changchun 1300223Institute of Science and Engineering, China Jiliang University, Hangzhou 310018
Electronic, Vibrational, and Superconducting Properties of High-Pressure Metallic SiH4: ab initio Calculations
YAN Yan1,2, GONG Jie3, ZONG Zhan-Guo1,2
1School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 1300222Applied Physics Institute, Changchun University, Changchun 1300223Institute of Science and Engineering, China Jiliang University, Hangzhou 310018
摘要We extensively explore the experimentally proposed metallic structure of hcp P63 for the hydrogen rich compound, SiH4. It is found that the lattice dynamic of this structure is severely unstable. By freezing the soften mode, an orthorhombic Pbcn structure is discovered to be dynamically stable up to 226GPa. Within the conventional BCS theory, the calculated critical temperature Tc within the proposed Pbcn structure is 16.5K at 188GPa, in good agreement with the experimental result (17.5K). Thus, we propose that the current predicted orthorhombic phase is a better candidate for the metallic phase of SiH4.
Abstract：We extensively explore the experimentally proposed metallic structure of hcp P63 for the hydrogen rich compound, SiH4. It is found that the lattice dynamic of this structure is severely unstable. By freezing the soften mode, an orthorhombic Pbcn structure is discovered to be dynamically stable up to 226GPa. Within the conventional BCS theory, the calculated critical temperature Tc within the proposed Pbcn structure is 16.5K at 188GPa, in good agreement with the experimental result (17.5K). Thus, we propose that the current predicted orthorhombic phase is a better candidate for the metallic phase of SiH4.
YAN Yan;GONG Jie;ZONG Zhan-Guo;. Electronic, Vibrational, and Superconducting Properties of High-Pressure Metallic SiH4: ab initio Calculations[J]. 中国物理快报, 2010, 27(1): 17401-017401.
YAN Yan, GONG Jie, ZONG Zhan-Guo,. Electronic, Vibrational, and Superconducting Properties of High-Pressure Metallic SiH4: ab initio Calculations. Chin. Phys. Lett., 2010, 27(1): 17401-017401.
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2010, Vol. 27 
