YingXing Cheng

Impact of scissors-correction schemes on first-principles calculations of second-harmonic generation in ultraviolet nonlinear-optical crystals

In this work, we assess two widely used scissors-correction schemes for first-principles calculations of second-harmonic generation in representative borate and phosphate ultraviolet nonlinear-optical (UV-NLO) crystals, namely scheme-L [Z. H. Levine and D. C. Allan, Phys. Rev. Le...

Accelerating theDiscovery of Deep-Ultraviolet NonlinearOptical Materials by Combining Machine Learning Interatomic Potentialswith First-Principles Calculations: A Case of LiB2O3F

Abstract Discovering deep-ultraviolet (deep-UV) nonlinear optical (NLO) crystals is hampered by the vast structural search space and the cost of first-principles screening. Here, we establish an integrated framework coupling machine learning interatomic potential (MLIP) construct...