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.
and Liu, Li-Min, year = 2024, month = oct
2 Pith papers cite this work. Polarity classification is still indexing.
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2026 2verdicts
UNVERDICTED 2representative citing papers
New energy-dependent ab initio Hubbard parameter scheme implemented in k-point RT-TDDFT within CP2K by extending the minimum-tracking linear-response method to include xc-functional effects.
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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Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K
New energy-dependent ab initio Hubbard parameter scheme implemented in k-point RT-TDDFT within CP2K by extending the minimum-tracking linear-response method to include xc-functional effects.