Superconductivity at approximately 100 K in dense SiH4(H2)2 predicted by first principles.

ABSTRACT: Motivated by the potential high-temperature superconductivity in hydrogen-rich materials, the high-pressure structures of SiH(4)(H(2))(2) in the pressure range 50-300 GPa were extensively explored by using a genetic algorithm. An intriguing layered orthorhombic (Ccca) structure was revealed to be energetically stable above 248 GPa with the inclusion of zero-point energy. The Ccca structure is metallic and composed of hydrogen shared SiH(8) dodecahedra layers intercalated by orientationally ordered molecular H(2). Application of the Allen-Dynes modified McMillan equation yields remarkably high superconducting temperatures of 98-107 K at 250 GPa, among the highest values reported so far for phonon-mediated superconductors. Analysis reveals a unique superconducting mechanism that the direct i

SUBMITTER: Li Y 

PROVIDER: S-EPMC2936615 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature