Unearthing Superior Inorganic UV Second‐Order Nonlinear Optical Materials: A Mineral‐Inspired Method Integrating First‐Principles High‐Throughput Screening and Crystal Engineering

Abstract Natural minerals, with their adaptable framework structures exemplified by perovskite and lyonsite, have sparked substantial interest as potential templates for the design of advanced functional solid‐state materials. Nonetheless, the quest for new materials with desired properties remains a substantial challenge, primarily due to the scarcity of effective and practical synthetic approaches. In this study, we have harnessed a synergistic approach that seamlessly integrates first‐principles high‐throughput screening and crystal engineering to reinvigorate the often‐overlooked fresnoite mineral, Ba 2 TiOSi 2 O 7 . This innovative strategy has culminated in the successful synthesis of two superior…

• NN
  National Natural Science Foundation of China

  Awards: 22071158, 22375139
• NO
  National Outstanding Youth Foundation of China

  Award: 22122106