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Electronic structure of ferroelectric PbTiO 3 and BaTiO 3 is calculated by the full potential linearized augmented plane wave method. The total energy as a function of the displacement of Ti-cation is obtained for PbTiO 3 and BaTiO 3 at different cell volumes. At experimental cell volume, Ti-displacement lowers the total energy and the ferroelectricity is stable. When the cell volume is reduced to 90%, total energy is increased with Ti-displacement and ferroelectricity will disappear. The cell volume effect is also confirmed by comparison of the density of states of Ti and O at different cell volumes.
Electronic structure of ferroelectric PbTiO 3 and BaTiO 3 is calculated by the full potential linearized augmented plane wave method. The total energy as a function of the displacement of Ti-cation is obtained for PbTiO 3 and BaTiO 3 at different cell volumes. At experimental cell volume, Ti-displacement lowers the total energy and the ferroelectricity is stable. When the cell volume is reduced to 90%, total energy is increased with Ti-displacement and ferroelectricity will disappear. of states of Ti and O at different cell volumes.