Polarons from First Principles, without Supercells

Sio, Weng Hong;Verdi, Carla;Poncé, Samuel;Giustino, Feliciano
(2019) Physical Review Letters — Vol. 122, n° 24, p. 246403 (2019)

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Authors
  • Sio, Weng HongDepartment of Chemistry, Physical and Theoretical Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom
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  • Verdi, CarlaDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
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  • Poncé, Samuelorcid-logoUCLouvain
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  • Giustino, FelicianoDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
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Abstract
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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Sio, W. H., Verdi, C., Poncé, S., & Giustino, F. (2019). Polarons from First Principles, without Supercells. Physical Review Letters, 122(24), 246403. https://doi.org/10.1103/physrevlett.122.246403 (Original work published 2019)