Congwei Xie

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...