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

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons126963

Kokott,  Sebastian
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21797

Levchenko,  Sergey V.
Theory, Fritz Haber Institute, Max Planck Society;
Laboratory of Modelling and Development of New Materials, NUST MISIS;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;
University of California at Santa Barbara;

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Zitation

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.


Zitierlink: http://hdl.handle.net/21.11116/0000-0001-3BC3-1
Zusammenfassung
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.