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, Kostarika, 01 Nisan 2001 - 05 Nisan 2002, cilt.718, ss.341-346 identifier identifier

  • Cilt numarası: 718
  • Basıldığı Şehir: San-Francisco
  • Basıldığı Ülke: Kostarika
  • Sayfa Sayıları: ss.341-346


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.