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.
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Acknowledgments
We are grateful to Dr. Murat Durandurdu for his help. We are also grateful to the SIESTA group for making their code publicly available.
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Alptekin, S. Pressure-induced phase transition in wurtzite ZnTe: an ab initio study. J Mol Model 18, 1167–1172 (2012). https://doi.org/10.1007/s00894-011-1149-6
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DOI: https://doi.org/10.1007/s00894-011-1149-6