Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals

• Main Authors: Reshak, Ali H., Abbass, Nada M., Bila, Jiri, Johan, Mohd Rafie, Kityk, Ivan
• Format: Article
• Published: American Chemical Society 2019
• Subjects: QC Physics; TK Electrical engineering. Electronics Nuclear engineering
• Online Access: http://eprints.um.edu.my/23652/; https://doi.org/10.1021/acs.jpcc.9b08766

We performed a comprehensive ab inito calculation to investigate the influence of substitution of Ca2+ (180 pm) by larger Sr2+ (200 pm) in MZnSO (M = Ca or Sr) on the structural properties and, hence, on the linear and nonlinear optical properties. The substitution of Ca2+ by Sr2+ in MZnSO causes a...