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.mtrl-sci2024
A family of air-stable chalcogenide solid electrolytes in LiBMQ (B = Ca, Sr and Ba; M = Si, Ge and Sn; Q = O, S and Se) systems
Huican Mao, Xiang Zhu, Guangmao Li +10
Combining high-throughput first-principles calculations and experimental measurements, we have identified a novel family of fast lithium-ion chalcogenide conductors in LiBMQ$_4…