73 citations · 357 across the 10 of their papers we have counts for
5 papers · 1 filter
Energy landscape and phase competition of CsV3Sb5-, CsV6Sb6-, and TbMn6Sn6-type Kagome materials
Guanghui Cai, Yutao Jiang, Hui Zhou +5
Finding viable Kagome lattices is vital for materializing novel phenomena in quantum materials. In this work, we performed element substitutions on CsV3Sb5 with space group P6/mmm,…
Selenium / Tellurium Two-Dimensional Structures: from Isovalent Se Dopants in Te to Atomically Thin Se Films
Guangyao Miao, Nuoyu Su, Ze Yu +7
Two-dimensional (2D) elemental semiconductors have great potential for device applications, but their performance is limited by the lack of efficient doping methods. Here, combinin…
Electron-phonon interactions in LuH, LuH, and LuN
Tenglong Lu, Sheng Meng, Miao Liu
This paper presents the calculation results of electron-phonon interactions within the LuH, LuH, and LuN systems under 0 GPa and 10 GPa via density functional theory at the…
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…
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…