Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One significant shortcoming is the inadequate treatment of weak van der Waals (vd...

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Authors: Lozano, A., Escribano, B., Akhmatskaya, E., Carrasco, J.
Format: article
Status:Published version
Publication Date:2017
Country:España
Institution:Basque Center for Applied Mathematics (BCAM)
Repository:BIRD. BCAM's Institutional Repository Data
OAI Identifier:oai:bird.bcamath.org:20.500.11824/654
Online Access:http://hdl.handle.net/20.500.11824/654
Access Level:Embargoed access
Keyword:DFT
vdW functionals
electroactive materials
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spelling Assessment of van der Waals inclusive density functional theory methods for layered electroactive materialsLozano, A.Escribano, B.Akhmatskaya, E.Carrasco, J.DFTvdW functionalselectroactive materialsComputational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One significant shortcoming is the inadequate treatment of weak van der Waals (vdW) interactions, which are crucial for layered materials. Here we assess the performance of various vdW-inclusive DFT approaches for predicting the structure and voltage of layered electroactive materials for Li-ion batteries, considering a set of 20 different compounds. We find that the so-called optB86b-vdW density functional improves the agreement with experimental data, closely followed by the latest generation of dispersion correction methods. These approaches yield average relative errors for the structural parameters smaller than 3 %. The average deviations for redox potentials are below 0.15 V. Looking ahead, this study identifies accurate methods for Li-ion vdW bound systems, providing enhanced predictive power to DFT-assisted design for developing new types of electroactive materials in general.MINECO MTM2013-46553-C3-1-P MINECO ENE2016-81020-Rinfo201720172017info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/20.500.11824/654reponame:BIRD. BCAM's Institutional Repository Datainstname:Basque Center for Applied Mathematics (BCAM)Ingléshttp://dx.doi.org/10.1039/c7cp00284jinfo:eu-repo/grantAgreement/MINECO//SEV-2013-0323info:eu-repo/grantAgreement/Gobierno Vasco/BERC/BERC.2014-2017Reconocimiento-NoComercial-CompartirIgual 3.0 Españahttp://creativecommons.org/licenses/by-nc-sa/3.0/es/info:eu-repo/semantics/embargoedAccessoai:bird.bcamath.org:20.500.11824/6542026-06-19T12:47:47Z
dc.title.none.fl_str_mv Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
title Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
spellingShingle Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
Lozano, A.
DFT
vdW functionals
electroactive materials
title_short Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
title_full Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
title_fullStr Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
title_full_unstemmed Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
title_sort Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
dc.creator.none.fl_str_mv Lozano, A.
Escribano, B.
Akhmatskaya, E.
Carrasco, J.
author Lozano, A.
author_facet Lozano, A.
Escribano, B.
Akhmatskaya, E.
Carrasco, J.
author_role author
author2 Escribano, B.
Akhmatskaya, E.
Carrasco, J.
author2_role author
author
author
dc.subject.none.fl_str_mv DFT
vdW functionals
electroactive materials
topic DFT
vdW functionals
electroactive materials
description Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One significant shortcoming is the inadequate treatment of weak van der Waals (vdW) interactions, which are crucial for layered materials. Here we assess the performance of various vdW-inclusive DFT approaches for predicting the structure and voltage of layered electroactive materials for Li-ion batteries, considering a set of 20 different compounds. We find that the so-called optB86b-vdW density functional improves the agreement with experimental data, closely followed by the latest generation of dispersion correction methods. These approaches yield average relative errors for the structural parameters smaller than 3 %. The average deviations for redox potentials are below 0.15 V. Looking ahead, this study identifies accurate methods for Li-ion vdW bound systems, providing enhanced predictive power to DFT-assisted design for developing new types of electroactive materials in general.
publishDate 2017
dc.date.none.fl_str_mv 2017
2017
2017
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/20.500.11824/654
url http://hdl.handle.net/20.500.11824/654
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1039/c7cp00284j
info:eu-repo/grantAgreement/MINECO//SEV-2013-0323
info:eu-repo/grantAgreement/Gobierno Vasco/BERC/BERC.2014-2017
dc.rights.none.fl_str_mv Reconocimiento-NoComercial-CompartirIgual 3.0 España
http://creativecommons.org/licenses/by-nc-sa/3.0/es/
info:eu-repo/semantics/embargoedAccess
rights_invalid_str_mv Reconocimiento-NoComercial-CompartirIgual 3.0 España
http://creativecommons.org/licenses/by-nc-sa/3.0/es/
eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:BIRD. BCAM's Institutional Repository Data
instname:Basque Center for Applied Mathematics (BCAM)
instname_str Basque Center for Applied Mathematics (BCAM)
reponame_str BIRD. BCAM's Institutional Repository Data
collection BIRD. BCAM's Institutional Repository Data
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