Orthorhombic intermediate phases for the wurtzite-to-rocksalt phase transformation of CdSe: An ab initio constant pressure study

Abstract

Pressure-induced phase transition of CdSe is studied using constant pressure ab initio molecular dynamic simulations. A phase transition from the wurtzite structure to a rocksalt structure is successfully observed through the simulations. Based on the constant pressure simulation's results, we propose a transformation mechanism having two orthorhombic intermediate phases within Cmc2(1) and Cmcm symmetries. (c) 2010 Elsevier B.V. All rights reserved.