Journal
PHYSICAL REVIEW LETTERS
Volume 122, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.122.246403
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Funding
- Macau SAR Government
- Leverhulme Trust [RL-2012-001]
- UK Engineering and Physical Sciences Research Council [EP/L015722/1, EP/M020517/1]
- Graphene Flagship (Horizon 2020) [785219-GrapheneCore2]
- University of Oxford Advanced Research Computing facility
- PRACE-17 resources MareNostrum at BSC-CNS
- EPSRC [EP/M020517/1] Funding Source: UKRI
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We develop a formalism and a computational method to study polarons in insulators and semiconductors from first principles. Unlike in standard calculations requiring large supercells, we solve a secular equation involving phonons and electron-phonon matrix elements from density-functional perturbation theory, in a spirit similar to the Bethe-Salpeter equation for excitons. We show that our approach describes seamlessly large and small polarons, and we illustrate its capability by calculating wave functions, formation energies, and spectral decomposition of polarons in LiF and Li2O2.
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