Journal
NEW JOURNAL OF PHYSICS
Volume 20, Issue -, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/aaaf44
Keywords
density functional theory; polarons; finite-size corrections; electron-phonon coupling
Categories
Funding
- DFG Excellence Cluster 'UniCat'
- Leibniz ScienceCampus 'GraFOx'
- Ministry of Education and Science of the Russian Federation [K2-2016-013]
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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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