Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance

Infrared (IR) nonlinear optical (NLO) crystals are the major materials to widen the output range of solid-state lasers to mid-infrared regions, but they are still inadequate for application due to the difficulties in balancing the large band gaps and strong NLO response. The diamond-like structure is a potential structural template to explore IR NLO materials. Herein, a computational workflow is proposed for exploring compounds with diamond-like structures, a series of LiMgGaSe