Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study

• Main Authors: Azzi, O., Hacene, F. Boukli, Ferouani, Abdel Karim, Ouahrani, Tarik, Reshak, Ali Hussain
• Format: Article
• Published: Elsevier 2019
• Subjects: Q Science (General); QC Physics; TJ Mechanical engineering and machinery
• Online Access: http://eprints.um.edu.my/20109/; https://doi.org/10.1016/j.ijleo.2018.11.127

In order to gain an insight into the bonding and to characterize linear and nonlinear optical properties of three infrared LiGaGe2S6, LiGaGe2Se6, and LiGaGe2Te6 compounds, we performed an ab initio calculation based on density functional theory. The calculations determined lattice parameters, band g...