Contribution of lone-pairs to birefringence affected by the Pb(ii) coordination environment: a DFT investigation

Abstract

Pb(II) cations have long been associated with lone-pairs which can help to enhance the optical anisotropic birefringence. In this paper, the contribution of lead cations to birefringence has been investigated using first-principles and real-space atom-cutting methods. The results show that the contribution of lead cations to birefringence is determined by the degree of stereochemical activity, which is affected by the coordination environment of lead cations.