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

Abstract

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 at room temperature close to the experimental transition pressure. We discuss the transition mechanisms from four-coordinated wurtzite and zinc blende to six-coordinated rock salt, as well as the reverse transitions, where we found a mixed wurtzite/zinc blende stacking.