Density functional theory calculations of defect energies using supercells

Castleton, CWM ORCID: https://orcid.org/0000-0001-6790-6569, Höglund, A and Mirbt, S, 2009. Density functional theory calculations of defect energies using supercells. Modelling and Simulation in Materials Science and Engineering, 17 (8), 084003. ISSN 0965-0393

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Abstract

Reliable calculations of defect properties may be obtained with density functional theory using the supercell approximation. We systematically review the known sources of error and suggest how to perform calculations of defect properties in order to minimize errors. We argue that any analytical error-correction scheme relying on electrostatic considerations is not appropriate to derive reliable defect formation energies, especially not for relaxed geometries. Instead we propose finite size scaling of the calculated defect formation energies, and compare the use of this with both fully converged and "Gamma" (Γ) point only k-point integration. We give a recipe for practical DFT calculations which will help to obtain reliable defect formation energies and demonstrate it using examples from III-V semiconductors.

Item Type:	Journal article
Publication Title:	Modelling and Simulation in Materials Science and Engineering
Creators:	Castleton, C.W.M., Höglund, A. and Mirbt, S.
Date:	November 2009
Volume:	17
Number:	8
ISSN:	0965-0393
Identifiers:	Number Type 10.1088/0965-0393/17/8/084003 DOI
Rights:	This is an author-created, un-copyedited version of an article published in Modelling and Simulation in Materials Science and Engineering. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/10.1088/0965-0393/17/8/084003
Divisions:	Schools > School of Science and Technology
Record created by:	EPrints Services
Date Added:	09 Oct 2015 09:54
Last Modified:	09 Jun 2017 13:13
URI:	https://irep.ntu.ac.uk/id/eprint/4525

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