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Ab initio studies on phase behavior of barium titanate

Uludogan, M
Cagin, T
Goddard, WA
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.