Predicting transition pressures for obtaining nanoporous semiconductor polymorphs: oxides and chalcogenides of Zn, Cd and Mg
Abstract
The energy versus volume equations of state are calculated for seven known and hypothetical polymorphic forms of ZnX, CdX, and MgX (where X = O, S, Se, Te). From these data the phases of lowest enthalpy are extracted with respect to decreasing pressure starting at the ground state for all compositions. Following these paths of minimum enthalpy, with respect to the polymorphs considered, we predict the transition pressures required to convert the ground-state phase into the novel, as yet hypothetical, nanoporous SOD phase (an analogue of the silicate
- This article is part of the themed collection: Solid State Structure Prediction