3 papers
physics.chem-ph2026
A new framework for atom-resolved decomposition of second-harmonic generation in nonlinear-optical crystals
YingXing Cheng, Congwei Xie, Zhihua Yang +1
In this work, we develop a new framework for computing atom-resolved contributions to optical properties based on atoms-in-molecules (AIM) schemes. The formalism is independent of…
physics.chem-ph2026
Impact of scissors-correction schemes on first-principles calculations of second-harmonic generation in ultraviolet nonlinear-optical crystals
YingXing Cheng, Congwei Xie, Zhihua Yang +1
In this work, we assess two widely used scissors-correction schemes for first-principles calculations of second-harmonic generation in representative borate and phosphate ultraviol…
cond-mat.mes-hall2025
Two-Dimensional Graphene-like BeO Sheet: A Promising Deep-Ultraviolet Nonlinear Optical Materials System with Strong and Highly Tunable Second Harmonic Generation
Linlin Liu, Congwei Xie, Abudukadi Tudi +2
Two-dimensional (2D) materials with large band gaps and strong and tunable second-harmonic generation (SHG) coefficients play an important role in the miniaturization of deep-ultra…