7 papers
Re-refinement of the structure of the planar hexagonal phase of ZnO nanocrystals
Musen Li, Lingyao Zhang, Wei Ren +1
The planar hexagonal phase of ZnO, known as h-ZnO, g-ZnO, α-ZnO, the Bk structure, the 5-5 phase, the α-BN phase, etc., has P63/mmc symmetry and is implicated in ferroelectric sw…
DeePAW: A universal machine learning model for orbital-free ab initio calculations
Tianhao Su, Shunbo Hu, Yue Wu +5
Developing universal machine learning models for ab initio calculations is the frontier of materials cutting edge research in the new era of artificial intelligence. Here, we prese…
Significance of the dispersion force for ferroelectric switching in ZnO and related materials
Lingyao Zhang, Musen Li, Nisha Metha +3
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substitut…
Optimizing Data Extraction from Materials Science Literature: A Study of Tools Using Large Language Models
Wenkai Ning, Musen Li, Jeffrey R. Reimers +1
Large Language Models (LLMs) are increasingly utilized for large-scale extraction and organization of unstructured data owing to their exceptional Natural Language Processing (NLP)…
Chemical control of polymorphism and ferroelectricity in PbTiO3 and SrTiO3 monolayers and bilayers
Shaowen Xu, Jeffrey R. Reimers, Fanhao Jia +1
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many app…
Reproducibility of high-throughput density-functional-theory calculations
Chenxi Lu, Musen Li, Jeffrey R. Reimers
While standard computational protocols for density functional theory (DFT) have universal applicability, differences exist in code implementations. Specific applications require ma…