Polaron Self-Trapping Rates from First Principles
Abstract
Polaron formation, also known as self-trapping, is a process akin to nonradiative carrier capture at point defects or impurities. In this work, we develop the formalism to determine how long it takes to form a small hole or electron polaron from first principles. We employ an accurate, fully first-principles approach based on a Koopmans compliant hybrid functional. The self-trapping rate is the product of two components: the nonradiative capture coefficient, which we evaluate using a one-dimensional approximation, and the maximum density of polaron sites, whose physics we elucidate based on finite-size interactions present in supercells. We apply our methodology to several technologically relevant materials known to host hole polarons, Ga2O3, Al2O3, BeO, KBr, MgO, NaCl, SiO2, SnO2, TiO2, and ZnO, and to an electron polaron in rutile TiO2. We also study an emerging semiconductor, rutile GeO2, where we find that polaron formation could hamper p-type conductivity. The calculated self-trapping lifetimes span 7 orders of magnitude, from 10−1 to 106~ps, in agreement with experiments where available, and providing detailed insight into the dynamics of carrier localization and relaxation in solids.
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BibTeX
@misc{turiansky2026polaron,
title = {{Polaron Self-Trapping Rates from First Principles}},
author = {Mark E. Turiansky and Joel B. Varley and Audrius Alkauskas and Chris G. Van de Walle},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.03336},
eprint = {2609.03336},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.03336},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Polaron Self-Trapping Rates from First Principles
AU - Mark E. Turiansky
AU - Joel B. Varley
AU - Audrius Alkauskas
AU - Chris G. Van de Walle
PY - 2026
DA - 2026/09/03
PB - arXiv
DO - 10.48550/arxiv.2609.03336
UR - https://arxiv.org/abs/2609.03336
AB - Polaron formation, also known as self-trapping, is a process akin to nonradiative carrier capture at point defects or impurities. In this work, we develop the formalism to determine how long it takes to form a small hole or electron polaron from first principles. We employ an accurate, fully first-principles approach based on a Koopmans compliant hybrid functional. The self-trapping rate is the product of two components: the nonradiative capture coefficient, which we evaluate using a one-dimensional approximation, and the maximum density of polaron sites, whose physics we elucidate based on finite-size interactions present in supercells. We apply our methodology to several technologically relevant materials known to host hole polarons, Ga_2O_3, Al_2O_3, BeO, KBr, MgO, NaCl, SiO_2, SnO_2, TiO_2, and ZnO, and to an electron polaron in rutile TiO_2. We also study an emerging semiconductor, rutile GeO_2, where we find that polaron formation could hamper p-type conductivity. The calculated self-trapping lifetimes span 7 orders of magnitude, from 10^−1 to 10^6~ps, in agreement with experiments where available, and providing detailed insight into the dynamics of carrier localization and relaxation in solids.
ER -