Shooting short-wavelength nonlinear optical materials with targeted balance performances in hydroxyborates through first-principles high-throughput screening

Aiming to discover short-wavelength ultraviolet (UV) excellent nonlinear optical (NLO) materials, we used the first-principles high-throughput screening pipeline for hydroxyborate NLO materials. We systematically assessed over 222 non-centrosymmetric (NCS) compounds...