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Ab Initio Studies On Phase Behavior of Barium Titanate

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Abstract

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.

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Authors and Affiliations

  1. Materials and Process Simulation Center, Caltech, Pasadena, CA, 91125, USA

    Tahir Cagin & William A. Goddard III

  2. Physics Department, METU, Ankara, Turkey

    Mustafa Uludogan

Authors
  1. Mustafa Uludogan
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  2. Tahir Cagin
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  3. William A. Goddard III
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Uludogan, M., Cagin, T. & Goddard, W.A. Ab Initio Studies On Phase Behavior of Barium Titanate. MRS Online Proceedings Library 718, 101 (2002). https://doi.org/10.1557/PROC-718-D10.1

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  • DOI: https://doi.org/10.1557/PROC-718-D10.1

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