The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X₂PO₄I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation

Introducing post-transition metal cations is an excellent strategy for enhancing optical properties. This paper focuses on four isomers, namely the X₂PO₄I (X = Pb, Sn, Ba, and Sr) series. For the first time, the paper’s attention is paid to the changes i...

Full description

Bibliographic Details

Published in:	Nanomaterials
Main Authors:	Xudong Leng, Mei Hu, Qun Jing, Haiming Duan, Henglei Chen, Xiuhua Cui
Format:	Article
Language:	English
Published:	MDPI AG 2024-04-01
Subjects:	first principles spin–orbit coupling electronic structure birefringence lone-pair electrons
Online Access:	https://www.mdpi.com/2079-4991/14/7/617