Marek Sierka

Oct 17, 2024 | dx.doi.org | Manas Sharma |Marek Sierka |Garnet Kin-Lic

1. IntroductionClick to copy section linkSection link copied!Accurate predictions of the optical properties of ionic solids are a critical challenge in computational materials science due to the importance of these materials in electronic and optoelectronic applications. Density functional theory (DFT) is popularly used for studying the ground-state properties of materials, owing to its balance of accuracy and computational efficiency.