Creating new layered structures at high pressures: SiS₂.

ABSTRACT: Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS₂, isoelectronic to SiO₂, CO₂ and CS₂, is a material whose phases known experimentally up to 6 GPa exhibit 1D chain-like, 2D layered and 3D tetrahedral structures. We present highly predictive ab initio calculations combined with evolutionary structure search and molecular dynamics simulations of the structural and electronic evolution of SiS₂ up to 100 GPa. A highly stable CdI2-type layered structure, which is octahedrally coordinated with space group surprisingly appears between 4 and up to at least 100 GPa. The tetrahedral-octahedral switch is naturally expected upon compression, unlike the layered chara

SUBMITTER: Plasienka D 

PROVIDER: S-EPMC5123579 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature