48 citations · 300 across the 20 of their papers we have counts for
7 papers · 1 filter
MatChat: A Large Language Model and Application Service Platform for Materials Science
Ziyi Chen, Fankai Xie, Meng Wan +5
The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehen…
Weberite NaMM'F (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery Cathodes
Tenglong Lu, Sheng Meng, Miao Liu
Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific e…
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,…
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…
Percolation-induced resistivity drop in cold-pressed LuH2
Ningning Wang, Jun Hou, Ziyi Liu +9
The stoichiometric bulk LuH2 is a paramagnetic metal with high electrical conductivity comparable to simple metals. Here we show that the resistivity of cold-pressed (CP) LuH2 samp…
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…