Study of electric field gradient parameters and quadrupole splitting of rozenit

摘要

Low symmetry effects of the Fe2+ion sites in FeSO4sdot;4H2O (rozenit) on the electronic level splitting and the electric field gradient have been considered. Direct lattice sum calculations were performed to obtain the EFG and the multipole moments due to charges associated with all lattice points. The calculated temperature dependence of quadrupole splitting is in good agreement with the experimental values taken from 77 to 300deg;K. The direction of the maximum field gradient at various temperature is calculated to be nearly in the crystallographic axisb. The ground orbital state is a mixture from the first excited state.