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.
Polarons from first principles
3 Pith papers cite this work. Polarity classification is still indexing.
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Migdal-Eliashberg theory breaks down to polaron/bipolaron states before phonon softening at extreme densities, with variational upper bounds on coupling λ showing this occurs well before softening in 2D/3D systems.
Non-adiabatic electron-phonon effects strongly modify the static dielectric response in pentacene via soft-mode screening but are negligible in monolayer MoS2.
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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Breakdown of the Migdal-Eliashberg theory for electron-phonon systems. Role of polarons/bi-polarons
Migdal-Eliashberg theory breaks down to polaron/bipolaron states before phonon softening at extreme densities, with variational upper bounds on coupling λ showing this occurs well before softening in 2D/3D systems.
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Application of the exact-factorization density-functional perturbation approach to pentacene crystal and monolayer MoS2
Non-adiabatic electron-phonon effects strongly modify the static dielectric response in pentacene via soft-mode screening but are negligible in monolayer MoS2.