Fig. 2 | Nature Communications

Fig. 2

From: The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystals

Fig. 2

NLO Materials inspection. a The experiment (e) and simulation (s) must-have and like-to-have checklist itemizes important measurements and analyses to perform on a candidate compound; wherever feasible, both types of assessments should be performed. b Discovery workflow highlighting the main property assessments required to determine functionality—commercial viability—of new laboratory discovered or computationally predicted DUV NLO materials. Computational researchers can then facilitate the experimental laboratory discovery (hexagonal link) by providing confidence estimates to the prediction. c For materials predictions without experimental data, the quality of the results should be addressed by considering how different levels of theory, e.g., exchange-correlation functionals to DFT (upper panel), impact the predicted optical properties and phase stabilities (formation energies) of the crystal. Effect of the numerical accuracies of the plane-wave expansion, k-point sampling of the irreducible Brillouin zone (IBZ) and number of unoccupied bands, on the linear optical properties from DFT-PBEsol calculations for the experimental KBe2BO3F2 (KBBF) structure