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Stability of Non-Metal Dopants to Tune the Photo-Absorption of

Basera, Pooja, Saini, Shikha, Arora, Ekta, Singh, Arunima, Kumar, Manish, Bhattacharya, Saswata , year = · 2019 · DOI 10.1038/s41598-019-47710-7

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cond-mat.mtrl-sci 1

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2026 1

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UNVERDICTED 1

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Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics

cond-mat.mtrl-sci · 2026-06-01 · unverdicted · novelty 7.0

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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  • Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics cond-mat.mtrl-sci · 2026-06-01 · unverdicted · none · ref 80

    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.