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 o...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 from 718 hydroxyborates in the Inorganic Crystal Structure Database(ICSD),employing screening criteria based on band gaps,the shortest phase-matching(PM)wavelengths.展开更多
基金supported by the Key Research Program of Frontier Sciences,CAS(ZDBS-LY-SLH035)the National Natural Science Foundation of China(22193044,22361132544,22335007,and 52202014)+4 种基金the National Key R&D Program of China(2021YFB3601502)Natural Science Foundation of Xinjiang(2021D01E05 and 2021D01B103)the Xinjiang Major Science and Technology Project(2021A01001)Tianshan Basic Research Talents(2022TSYCJU0001)CAS Project for Young Scientists in Basic Research(YSBR-024).
文摘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 from 718 hydroxyborates in the Inorganic Crystal Structure Database(ICSD),employing screening criteria based on band gaps,the shortest phase-matching(PM)wavelengths.
