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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4 Pith papers cite this work. Polarity classification is still indexing.
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UNVERDICTED 4representative citing papers
COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
DFT+DMFT calculations on americium show partial 5f delocalization under pressure with valence mixing and link high-pressure phase stability to symmetry-lowering Peierls distortions.
DFT+DMFT calculations on paramagnetic NiO and CoO show that rock-salt versus zincblende ligand fields and varying U, plus oxygen correlations via SIC, produce distinct effects on spectral functions.
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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Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
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Correlated 5f electronic states and phase stability in americium under high pressure: Insights from DFT+DMFT calculations
DFT+DMFT calculations on americium show partial 5f delocalization under pressure with valence mixing and link high-pressure phase stability to symmetry-lowering Peierls distortions.
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Influence of ligand field and correlation on the electronic structure of NiO and CoO from DFT+DMFT calculations
DFT+DMFT calculations on paramagnetic NiO and CoO show that rock-salt versus zincblende ligand fields and varying U, plus oxygen correlations via SIC, produce distinct effects on spectral functions.