Relation between image charge and potential alignment corrections for charged defects in periodic boundary conditions

The Journal of Chemical Physics
T R DurrantA L Shluger

Abstract

Charged defects are often studied within the periodic density functional theory (DFT), but this introduces strong finite-size artifacts. In this work, we develop an electrostatic image interaction correction (IIC) method based on the direct solution of the Poisson equation for charge models constructed directly from DFT calculations. These IICs are found to be detail-insensitive, depending almost entirely on bulk dielectric properties. As these IICs are not able to fully explain the observed finite-size scaling, we explore potential alignment in detail and introduce a novel decomposition to separate out different contributions. We find that the two main sources of potential alignment are defect image interactions and changes in the number of atoms present in the supercell. This first effect is accurately predicted by the periodic part of our IIC. The second contribution is unrelated to the IIC and justifies the common observation that the magnitude of finite-size dependence can strongly vary between vacancy and interstitial defects. It can be approximately predicted using atomic radius, but is strongly sensitive to the pseudopotential employed. Combined, these developments provide a new justification for known finite-size scali...Continue Reading

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Citations

Oct 17, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jack StrandAlexander L Shluger
Feb 19, 2021·Physical Chemistry Chemical Physics : PCCP·William D NeilsonSamuel T Murphy
Mar 6, 2021·Physical Review Letters·Mauricio Chagas da SilvaPeter Deák
Aug 6, 2021·Physical Chemistry Chemical Physics : PCCP·Qiaoling ChenChang-Kui Duan
May 19, 2020·Chemistry of Materials : a Publication of the American Chemical Society·Giada FranceschiMichele Riva
Sep 4, 2021·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·William D NeilsonSamuel T Murphy

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