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

• 主要な著者: Azzi, O., Hacene, F. Boukli, Ferouani, Abdel Karim, Ouahrani, Tarik, Reshak, Ali Hussain
• フォーマット: 論文
• 出版事項: Elsevier 2019
• 主題: Q Science (General); QC Physics; TJ Mechanical engineering and machinery
• オンライン･アクセス: 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...