Ab initio studies on phase behavior of barium titanate

Uludogan M., Cagin T., Goddard W.

Symposium on Perovskite Materials held at the 2002 MRS Spring Meeting, San-Francisco, Costa Rica, 01 April 2001 - 05 April 2002, vol.718, pp.341-346 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 718
  • City: San-Francisco
  • Country: Costa Rica
  • Page Numbers: pp.341-346
  • Middle East Technical University Affiliated: No


Using DFT methods we have studied structure, equation of state, and phase behavior of BaTiO3. We have identified the pressure induced phase transformations from the rhombohedral to orthorhombic structure at ca. 5 GPa and from tetragonal phase to cubic phase at ca. 7.5 GPa.