A comparison study of the Born effective charges and dielectric properties of the cubic, tetragonal, monoclinic, ortho-I, ortho-II and ortho-III phases of zirconia

Optimized crystal structure of ortho-III (Pca21) phase of ZrO2 (left panel) together with the cation coordinations (middle panel) and oxygen sites (right panel), the green and red balls represent Zr and O atoms, respectively, as well as the Born effective charge tensors and dielectric permittivity tensors.420