Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/164302
Title: Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials
Authors: Freysoldt, Christoph
Neugebauer, Jörg
Tan, Anne Marie Z.
Hennig, Richard G.
Keywords: Engineering::Materials
Issue Date: 2022
Source: Freysoldt, C., Neugebauer, J., Tan, A. M. Z. & Hennig, R. G. (2022). Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials. Physical Review B, 105(1), 014103-1-014103-12. https://dx.doi.org/10.1103/PhysRevB.105.014103
Journal: Physical Review B
Abstract: The commonly employed supercell approach for defects in crystalline materials may introduce spurious interactions between the defect and its periodic images. A rich literature is available on how the interaction energies can be estimated, reduced, or corrected. A simple and seemingly straightforward approach is to extrapolate from a series of finite supercell sizes to the infinite-size limit, assuming a smooth polynomial dependence of the energy on inverse supercell size. In this work, we demonstrate by means of explict density-functional theory supercell calculations and simplified models that wave-function overlap and electrostatic interactions lead to more complex dependencies on supercell size than commonly assumed. We show that this complexity cannot be captured by the simple extrapolation approaches and that suitable correction schemes should be employed.
URI: https://hdl.handle.net/10356/164302
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.105.014103
Schools: School of Mechanical and Aerospace Engineering 
Rights: © 2022 American Physical Society. All rights reserved. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MAE Journal Articles

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