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

Israel Martinez, University of Texas at El Paso


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.^

Subject Area

Physics, Condensed Matter

Recommended Citation

Martinez, Israel, "Pressure-induced phase transition in ZnS: An ab initio study" (2008). ETD Collection for University of Texas, El Paso. AAI1459612.