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

Research output: Contribution to journalArticle


  • Sebastian Kokott
  • Sergey V. Levchenko
  • Patrick Rinke

  • Matthias Scheffler

Research units

  • Fritz Haber Institute of the Max Planck Society
  • National University of Science and Technology "MISiS"
  • University of California at Santa Barbara


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.


Original languageEnglish
Article number033023
Pages (from-to)1-13
JournalNew Journal of Physics
Issue number3
Publication statusPublished - 1 Mar 2018
MoE publication typeA1 Journal article-refereed

    Research areas

  • density functional theory, electron-phonon coupling, finite-size corrections, polarons

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