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


Durandurdu M.

CHEMICAL PHYSICS, vol.369, pp.55-58, 2010 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 369
  • Publication Date: 2010
  • Doi Number: 10.1016/j.chemphys.2010.02.019
  • Title of Journal : CHEMICAL PHYSICS
  • Page Numbers: pp.55-58

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.