DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
Bartók, Michael J
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
citation-role summary
background 1
citation-polarity summary
fields
cond-mat.mtrl-sci 2years
2026 2verdicts
UNVERDICTED 2roles
background 1polarities
background 1representative citing papers
Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.
citing papers explorer
-
Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics
DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
-
Spatial statistics for screening molecular structures
Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.