Predicting THz Generation Capability of Organic Crystals through Data Mining and Crystal Nonlinearity Models
We report the use of DFT computation and mathematical models to predict the nonlinear dielectric polarization (P^{NL}) and nonlinear susceptibility coefficients (χ^{(2)}_{IJK}) of organic materials based on their crystal structures. We apply this computation approach on single-component crystals, co-crystals and ionic crystals found...