Formation of a Cmcm phase in SnS at high pressure; an ab initio constant pressure study

Abstract

The stability of SnS at high pressure is studied using a constant pressure ab initio technique. For the first time, a pressure-induced phase transformation from the Pnma structure to a Cmcm structure with the application of pressure is predicted through the simulations in this material. The Cmcm phase is still a layered structure, consisting of rocksalt-like bilayers, similar to that formed at high temperatures. The Cmcm structure is fivefold coordinated. This phase transformation gradually proceeds and is due to the significant decrease of the second neighbor distances. This phase change is also studied by total energy calculations.