Electrical properties of BaTiO3 with a new parameterization for repulsion effects

摘要: Abstract The well-known simple polarizable point-ion model was modified by taking into account the effect of nearest neighbour repulsion on electronic polarization. This done in such a way that customary division atoms cores and shells avoided. parameters were adjusted against experimental spontaneous polarization refractive indices for tetragonal phase. calculated polarizations orthorhombic rhombohedral phases are excellent agreement with experiment. variation polarization, coulombic energy terms electric fields studied as functions volume depolarization factor. anisotropy dipole-dipole interactions is too small to explain experimentally observed birefringence. Therefore, further allowing polarizabilities oxygen ions depend quadratically polarizing field. In this manner, also explains