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  First-principles supercell calculations of small polarons with proper account for long-range polarization effects

Kokott, S., Levchenko, S. V., Rinke, P., & Scheffler, M. (2018). First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics, 20(3): 033023. doi:10.1088/1367-2630/aaaf44.

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Kokott_2018_New_J._Phys._20_033023.pdf (Publisher version), 2MB
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 Creators:
Kokott, Sebastian1, Author           
Levchenko, Sergey V.1, 2, Author           
Rinke, Patrick3, Author
Scheffler, Matthias1, 4, Author           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Laboratory of Modelling and Development of New Materials, NUST MISIS, Leninskiy prospekt 4, Moscow 119049, Russia, ou_persistent22              
3COMP/Department of Applied Physics, Aalto University School of Science, PO Box 11100, FI-00076 Aalto, Finland, ou_persistent22              
4University of California at Santa Barbara, CA 93106, United States of America, ou_persistent22              

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 Abstract: We present a density functional theory (DFT) based supercell approach for modeling small polarons with proper account for the long-range elastic response of the material. Our analysis of the supercell dependence of the polaron properties (e.g., atomic structure, binding energy, and the polaron level) reveals long-range electrostatic effects and the electron–phonon (el–ph) interaction as the two main contributors. We develop a correction scheme for DFT polaron calculations that significantly reduces the dependence of polaron properties on the DFT exchange-correlation functional and the size of the supercell in the limit of strong el–ph coupling. Using our correction approach, we present accurate all-electron full-potential DFT results for small polarons in rocksalt MgO and rutile TiO2.

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Language(s): eng - English
 Dates: 2018-01-182017-10-102018-02-142018-03-28
 Publication Status: Published online
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1088/1367-2630/aaaf44
 Degree: -

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Title: New Journal of Physics
  Abbreviation : New J. Phys.
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: 13 Volume / Issue: 20 (3) Sequence Number: 033023 Start / End Page: - Identifier: ISSN: 1367-2630
CoNE: https://pure.mpg.de/cone/journals/resource/954926913666