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

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Auteurs principaux:	Su-Hyun Yoo, Mira Todorova, Darshana Wickramaratne, Leigh Weston, Chris G. Van de Walle, Jörg Neugebauer
Format:	article
Langue:	EN
Publié:	Nature Portfolio 2021
Sujets:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Accès en ligne:	https://doaj.org/article/ef9e06d6face4b2cbc4f0ee3be7c7752
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id	oai:doaj.org-article:ef9e06d6face4b2cbc4f0ee3be7c7752
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spelling	oai:doaj.org-article:ef9e06d6face4b2cbc4f0ee3be7c77522021-12-02T17:39:17ZFinite-size correction for slab supercell calculations of materials with spontaneous polarization10.1038/s41524-021-00529-12057-3960https://doaj.org/article/ef9e06d6face4b2cbc4f0ee3be7c77522021-04-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00529-1https://doaj.org/toc/2057-3960Abstract 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.Su-Hyun YooMira TodorovaDarshana WickramaratneLeigh WestonChris G. Van de WalleJörg NeugebauerNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Su-Hyun Yoo Mira Todorova Darshana Wickramaratne Leigh Weston Chris G. Van de Walle Jörg Neugebauer Finite-size correction for slab supercell calculations of materials with spontaneous polarization
description	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.
format	article
author	Su-Hyun Yoo Mira Todorova Darshana Wickramaratne Leigh Weston Chris G. Van de Walle Jörg Neugebauer
author_facet	Su-Hyun Yoo Mira Todorova Darshana Wickramaratne Leigh Weston Chris G. Van de Walle Jörg Neugebauer
author_sort	Su-Hyun Yoo
title	Finite-size correction for slab supercell calculations of materials with spontaneous polarization
title_short	Finite-size correction for slab supercell calculations of materials with spontaneous polarization
title_full	Finite-size correction for slab supercell calculations of materials with spontaneous polarization
title_fullStr	Finite-size correction for slab supercell calculations of materials with spontaneous polarization
title_full_unstemmed	Finite-size correction for slab supercell calculations of materials with spontaneous polarization
title_sort	finite-size correction for slab supercell calculations of materials with spontaneous polarization
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/ef9e06d6face4b2cbc4f0ee3be7c7752
work_keys_str_mv	AT suhyunyoo finitesizecorrectionforslabsupercellcalculationsofmaterialswithspontaneouspolarization AT miratodorova finitesizecorrectionforslabsupercellcalculationsofmaterialswithspontaneouspolarization AT darshanawickramaratne finitesizecorrectionforslabsupercellcalculationsofmaterialswithspontaneouspolarization AT leighweston finitesizecorrectionforslabsupercellcalculationsofmaterialswithspontaneouspolarization AT chrisgvandewalle finitesizecorrectionforslabsupercellcalculationsofmaterialswithspontaneouspolarization AT jorgneugebauer finitesizecorrectionforslabsupercellcalculationsofmaterialswithspontaneouspolarization
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Finite-size correction for slab supercell calculations of materials with spontaneous polarization

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