LDA study on polarizabilities and shielding factors of ions in fluorite structure crystals

The polarizabilities and the quadrupole shielding factor of the closed-shell ions in the fluorite (FL) structure crystals are calculated using the local density approximation (LDA). The calculation is done with the modified Sternheimer technique. The crystalline potential is treated based on the spherical solid model (SSM). A size effect is found in the values of the polarizabilities and the quadrupole shielding factor. The values of the polarizabilities and the quadrupole shielding factor of the cation are almost unchanged in different crystals, while those of the anion show significant changes in different crystals. A discussion of the effect of the crystalline environment is presented.