Pressure-induced phase transition in zinc sulfide: An ab initio study

by Israel Martinez

Type Thesis
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The phase-induced phase transition in zinc sulfide is studied using a constant-pressure ab initio technique. The reversible phase transition from the zinc-blende structure to a rock-salt structure is successfully reproduced through the simulations. The transformation mechanism at the atomistic level is characterized and found to be due to a monoclinic modification of the simulation cell, similar to that found in SiC. The observed transformation pathway supports recently proposed the universal t…

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Summary

The phase-induced phase transition in zinc sulfide is studied using a constant-pressure ab initio technique. The reversible phase transition from the zinc-blende structure to a rock-salt structure is successfully reproduced through the simulations. The transformation mechanism at the atomistic level is characterized and found to be due to a monoclinic modification of the simulation cell, similar to that found in SiC. The observed transformation pathway supports recently proposed the universal transition state of high pressure zinc-blende to rock-salt transition in semiconductor compounds.

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Edition Statements

  • Publication Date:2006

Thesis Information

  • Degree:M.S.
  • University:The University of Texas at El Paso
  • Advisor/Supervisor:M. Durandurdu
  • Pages:49

Publication Statements

  • Language:eng
  • Publication Date:2006

Edition Identifiers

  • proquest:304959165

Subjects

condensation eng PDF Pure sciences

Writers

Israel Martinez M. Durandurdu

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