First-principles supercell calculations of small polarons with proper account for long-range polarization effects
Research output: Contribution to journal › Article
- 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.
|Journal||New Journal of Physics|
|Publication status||Published - 1 Mar 2018|
|MoE publication type||A1 Journal article-refereed|
- density functional theory, electron-phonon coupling, finite-size corrections, polarons