title: 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.
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China. zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Qun
authors.initials: Q
authors.lastname: Jing
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Yang
authors.forename: Shilie
authors.initials: S
authors.lastname: Pan
authors.forename: Dongfeng
authors.initials: D
authors.lastname: Xue