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

Sebastian Kokott, Sergey V. Levchenko, Patrick Rinke, Matthias Scheffler

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35 Citations (Scopus)

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.

Original languageEnglish
Article number033023
JournalNew Journal of Physics
Volume20
Issue number3
DOIs
Publication statusPublished - Mar 2018
Externally publishedYes

Keywords

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

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