Dataset (データセット)
Open-access datasets, high-throughput screening data, and simulation repositories published by the research group.
Published Datasets / 公開データセット
Optical Properties of Metallic Binary Compounds from High-Throughput DFT Calculations
Authors / 著者: Thien Duc NGO & Tadaaki NAGAO
The dataset contains the dielectric functions and complex refractive indices of more than 2000 metallic binary compounds, calculated using high-throughput DFT calculations. The crystal structures were obtained from the NIMS Inorganic Materials Database (AtomWork-Adv). Compounds containing radioactive elements (Ac, Np, Pa, Pm, Pu, Th, and U) or toxic elements (Cd, Hg, and Pb) were excluded. The dielectric functions and complex refractive indices were calculated along the three crystallographic directions using the Drude model.