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

44Citations
Citations of this article
78Readers
Mendeley users who have this article in their library.

This article is free to access.

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.

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Cite

CITATION STYLE

APA

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). https://doi.org/10.1088/1367-2630/aaaf44

Readers over time

‘17‘18‘19‘20‘21‘22‘23‘2407142128

Readers' Seniority

Tooltip

PhD / Post grad / Masters / Doc 34

60%

Researcher 13

23%

Professor / Associate Prof. 8

14%

Lecturer / Post doc 2

4%

Readers' Discipline

Tooltip

Physics and Astronomy 28

48%

Chemistry 15

26%

Materials Science 13

22%

Chemical Engineering 2

3%

Save time finding and organizing research with Mendeley

Sign up for free
0