Calculation of electric field gradient tensor for simple point charge distributions and its application to real systems

Nuclei with the spin quantum number not smaller than unity have not only the nuclear magnetic moment but also the electric quadrupole moment. The quadrupole moment couples with the electric field gradient (EFG) to produce the nuclear quadrupole interaction. It is well known that two independent parameters, i.e. the quadrupole coupling constant (QCC) and the asymmetry parameter ($\eta$) together with the principal axis directions can fully describe the interaction and are very sensitive to the local symmetry and structure of the solid. In order to obtain quantitative estimates of the EFG tensor for various simple ionic configurations surrounding the nucleus under consideration, we employ the simple point charge approximation and apply the calculated results to some real crystals. General agreement is rather satisfactory.