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Oxygen Vacancy Simulation in BaTiO_3

Dylan Windsor
Department of Materials Science & Engineering, University of Tennessee

This page shows an oxygen vacancy migrating in the perovskite material BaTiO_3. This work was motivated by [1] A. Dawson, Phys. Status Solidi B 2020, 257, 1900422. DOI: 10.1002/pssb.201900422

Perovskite materials are interesting for their functional use due to electrical and magnetic properties. Some of these interesting electrical properties are due in part to ion diffusion within the material. Pictured above is the diffusion of an oxygen vacancy within a BaTiO_3 cubic phase crystal.1

Interactive Structures

Color Legend:

  • green = Ba atom
  • gray/bright green = Ti4+/3+ atom
  • red = O atom


1.J.A. Souza, J.P. Rino / Acta Materialia 59 (2011) 1409-1423 DOI:10.1016/j.actamat.2010.11.003

posted: Apr 2020.
updated: Apr 2020.