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.
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2 Pith papers cite this work. Polarity classification is still indexing.
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cond-mat.mtrl-sci 2years
2026 2verdicts
UNVERDICTED 2roles
background 1polarities
unclear 1representative citing papers
A simplified first-principles formalism incorporating anharmonic phonon effects predicts frequency-dependent refractive indices of MgO and rutile TiO2 in good agreement with experiment.
citing papers explorer
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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.
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A first-principles approach for predicting infrared optical properties of solids
A simplified first-principles formalism incorporating anharmonic phonon effects predicts frequency-dependent refractive indices of MgO and rutile TiO2 in good agreement with experiment.