title: Pressure-induced phase transition in wurtzite ZnTe: an ab initio study.
abstract: A constant pressure ab initio MD technique and density functional theory with a generalized gradient approximation (GGA) was used to study the pressure-induced phase transition in wurtzite ZnTe. A first-order phase transition from the wurtzite structure to a Cmcm structure was successfully observed in a constant-pressure molecular dynamics simulation. This phase transformation was also analyzed using enthalpy calculations. We also investigated the stability of wurtzite (WZ) and zinc-blende (ZB) phases from energy-volume calculations, and found that both structures show quite similar equations of state and transform into a Cmcm structure at 16 GPa using enthalpy calculations, in agreement with experimental observations. The transition phase, lattice parameters and bulk properties we obtained are comparable with experimental and theoretical data.
authors.affiliation: Department of Physics, Faculty of Science, Cankiri Karatekin University, 18100 Cankiri, Turkey. salptekin@karatekin.edu.tr
authors.forename: Sebahaddin
authors.initials: S
authors.lastname: Alptekin
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D044367:Phase Transition; D011312:Pressure; D013691:Tellurium / Q000737:chemistry*; D013816:Thermodynamics; D017967:Zinc Compounds / Q000737:chemistry*
chemical_list: D017967:Zinc Compounds; D013691:Tellurium