48 citations · 114 across the 8 of their papers we have counts for
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cond-mat.mtrl-sci2023★ 24 cited
Ab initio self-trapped excitons
Yunfei Bai, Yaxian Wang, Sheng Meng
We propose a new formalism and an effective computational framework to study self-trapped excitons (STE) in insulators and semiconductors from first principles. Using the many-body…
cond-mat.supr-con2023★ 48 cited
Lu-H-N phase diagram from first-principles calculations
Fankai Xie, Tenglong Lu, Ze Yu +4
Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy la…
physics.comp-ph2023★ 27 cited
Predicting structure-dependent Hubbard U parameters for assessing hybrid functional-level exchange via machine learning
Zhendong Cao, Guanghui Cai, Fankai Xie +7
DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes e…