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  Finite-size correction for slab supercell calculations of materials with spontaneous polarization

Yoo, S.-H., Todorova, M., Wickramaratne, D., Weston, L., Van de Walle, C. G., & Neugebauer, J. (2021). Finite-size correction for slab supercell calculations of materials with spontaneous polarization. npj Computational Materials, 7(1): 58. doi:10.1038/s41524-021-00529-1.

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Finite-size correction for slab supercell calculations ofmaterials with spontaneous polarization.pdf (Publisher version), 4MB
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Finite-size correction for slab supercell calculations ofmaterials with spontaneous polarization.pdf
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2021
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 Creators:
Yoo, Su-Hyun1, Author           
Todorova, Mira1, Author           
Wickramaratne, Darshana2, 3, Author           
Weston, Leigh3, Author           
Van de Walle, Chris G.4, Author           
Neugebauer, Jörg1, Author           
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
2Center for Computational Materials Science, US Naval Research Laboratory, Washington, DC, USA, ou_persistent22              
3Materials Department, University of California Santa Barbara, Santa Barbara, CA, USA, ou_persistent22              
4Materials Department, University of California, Santa Barbara, CA 93106-5050, USA, ou_persistent22              

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Free keywords: Density functional theory; Electric fields; Electronic structure; II-VI semiconductors; Oxide minerals; Passivation; Zinc oxide, Conventional schemes; De facto standard; Finite-size corrections; Passivation methods; Periodic boundary conditions; Spontaneous polarizations; Supercell calculations; Surface properties of materials, Polarization
 Abstract: The repeated slab approach has become a de facto standard to accurately describe surface properties of materials by density functional theory calculations with periodic boundary conditions. For materials exhibiting spontaneous polarization, we show that the conventional scheme of passivation with pseudo hydrogen is unable to realize a charge-neutral surface. The presence of a net surface charge induces via Gauss’s law a macroscopic electric field through the slab and results in poor size convergence with respect to the thickness of the slab. We propose a modified passivation method that accounts for the effect of spontaneous polarization, describes the correct bulk limits and boosts convergence with respect to slab thickness. The robustness, reliability, and superior convergence of energetics and electronic structure achieved by the proposed method are demonstrated using the example of polar ZnO surfaces. © 2021, The Author(s).

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Language(s): eng - English
 Dates: 2021-12
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1038/s41524-021-00529-1
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Project name : This work is supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy—EXC 2033—Projekt-nummer 390677874. This project has received funding from the ECSEL Joint Undertaking (JU) project UltimateGaN under grant agreement No. 826392. The J.U. receives support from the European Union’s Horizon 2020 research and innovation program and Austria, Belgium, Germany, Italy, Slovakia, Spain, Sweden, Norway, Switzerland. D.W. and C.Vd.W. were supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under award No. DE-SC0010689.
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Title: npj Computational Materials
  Abbreviation : npj Comput. Mater.
Source Genre: Journal
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Publ. Info: London : Springer Nature
Pages: 9 Volume / Issue: 7 (1) Sequence Number: 58 Start / End Page: - Identifier: ISSN: 2057-3960
CoNE: https://pure.mpg.de/cone/journals/resource/2057-3960