Calculation of local electric fields in displacive-type ferroelectrics: LiNbO3

The method is suggested for calculating the intensity and potential of a local electric field in displacive-type ferroelectrics which is based on the introduction of a transitional zone between the region of the discrete localization of ions and the homogeneously polarized medium. The method is exemplified on the calculation of the contribution of Li⁺ ions to the local electric field in the lithium niobate structure. It is shown that the method provides fast convergence of the results in the calculation of the field intensity and high relative accuracy of the calculated electric-field potential inside the crystal. The contribution of the induced dipoles to the local electric field is calculated, and it is shown that the stability of the LiNbO₃ structure is provided by considerable anisotropy in the polarizability of Nb-O bonds. The method is applicable to any ionic crystal.