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.
Baldini , author L
2 Pith papers cite this work. Polarity classification is still indexing.
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cond-mat.mtrl-sci 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
G0W0@HF with RPA polarizabilities from BSE and a virtual-state convergence strategy is implemented in Gaussian orbitals plus density fitting for periodic solids and applied to C, Si, MgO, and TiO2.
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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$G_0W_0$@HF and BSE methods in periodic systems from Hartree-Fock theory: gaussian orbital and density fitting approach
G0W0@HF with RPA polarizabilities from BSE and a virtual-state convergence strategy is implemented in Gaussian orbitals plus density fitting for periodic solids and applied to C, Si, MgO, and TiO2.