Ab initio prediction of the elastic, electronic and optical properties of a new family of diamond-like semiconductors, Li2HgMS4 (M = Si, Ge and Sn)

• Main Authors: Alnujaim, S., Bouhemadou, A., Bedjaoui, A., Bin-Omran, S., Al-Douri, Y., Khenata, R., Maabed, S.
• Format: Article
• Published: Elsevier 2020
• Subjects: QD Chemistry; TA Engineering (General). Civil engineering (General)
• Online Access: http://eprints.um.edu.my/37183/

We have performed comprehensive DFT-based ab initio calculations of the structural parameters, elastic constants and related properties, electronic structures and optical constants of new quaternary diamondlike compounds, Li2HgMS4 (M = Si, Ge and Sn), which are novel promising infrared nonlinear opt...