Pressure-induced phase transition in ZnS: An ab initio study

The phase-induced phase transition in zinc sulfide is studied using a constant-pressure ab initio technique. The reversible phase transition from the zinc-blende structure to a rock-salt structure is successfully reproduced through the simulations. The transformation mechanism at the atomistic level is characterized and found to be due to a monoclinic modification of the simulation cell, similar to that found in SiC. The observed transformation pathway supports recently proposed the universal transition state of high pressure zinc-blende to rock-salt transition in semiconductor compounds.