Pressure-induced structural phase transitions in CdSe:A metadynamics study

摘要

We present a computational study of pressure-induced structural phase transitions in bulk CdSe.Thanks to the use of the metadynamics technique we were able to observe the phase transitions atroom temperature close to the experimental transition pressure. We discuss the transitionmechanisms from four-coordinated wurtzite and zinc blende to six-coordinated rock salt, as well asthe reverse transitions, where we found a mixed wurtzite/zinc blende stacking.