Pressure-Induce phase transition of ZnS

We study the pressure-induced phase transition of ZnS using an ab initio constant pressure technique. The transition from the zinc-blende structure to a rocksalt structure is successfully reproduced through the simulation. The transformation mechanism is characterized and found that the transformation is due to the monoclinic modification of the simulation cell, similar to that found in SiC. [1, 2]. Furthermore, our finding supports the universal transition state of high-pressure zinc-blende to rocksalt transitions [3]. \newline \newline References: \newline [1] F. Shimojo, I. Ebbsj\"{o}, R. K. Kalia, A. Nakano, J. P. Rino, and P. Vashishta, Molecular Dynamics Simulation of Structural Transformation in Silicon Carbide under Pressure, Phys. Rev. Lett. 84, 3339 (2002). \newline [2] M. Durandurdu, Pressure-induce phase transition of SiC, J. Phys. Con. Mater 16 4411 (2004). \newline [3] M.S. Miao and W. R.L. Lambrecht, Universal Transition State for High-Pressure Zinc Blende to Rocksalt Phase Transitions, Phys. Rev. Lett., 94, 225501 (2005).