Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects

Abstract A new method to correct formation energies of charged defects obtained by supercell density-functional calculations is presented and applied to bulk, surface, and low-dimensional systems. The method relies on atomistic models and a polarizable force field to describe a material system and i...

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Autores principales:	Tengfei Cao, Angelo Bongiorno
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/511c233798f44116aed0ca7bcc9efc45
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spelling	oai:doaj.org-article:511c233798f44116aed0ca7bcc9efc452021-12-02T11:52:59ZAtomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects10.1038/s41598-017-02986-52045-2322https://doaj.org/article/511c233798f44116aed0ca7bcc9efc452017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02986-5https://doaj.org/toc/2045-2322Abstract A new method to correct formation energies of charged defects obtained by supercell density-functional calculations is presented and applied to bulk, surface, and low-dimensional systems. The method relies on atomistic models and a polarizable force field to describe a material system and its dielectric properties. The polarizable force field is based on a minimal set of fitting parameters, it accounts for the dielectric screening arising from ions and electrons separately, and it can be easily implemented in any software for atomistic molecular dynamics simulations. This work illustrates both technical aspects and applications of the new corrective scheme. The method is tested on systems in vacuo to validate the energy scheme. It is applied to charged defects in the bulk and at the surface of realistic materials to achieve comparison with published results obtained by using available corrective schemes based on continuum electrostatics treatments. Moreover, to demonstrate its generality, the method is used to correct the formation energy obtained by DFT of a singly negatively charged S vacancy in monolayer, bilayer, trilayer and bulk MoS2.Tengfei CaoAngelo BongiornoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Tengfei Cao Angelo Bongiorno Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects
description	Abstract A new method to correct formation energies of charged defects obtained by supercell density-functional calculations is presented and applied to bulk, surface, and low-dimensional systems. The method relies on atomistic models and a polarizable force field to describe a material system and its dielectric properties. The polarizable force field is based on a minimal set of fitting parameters, it accounts for the dielectric screening arising from ions and electrons separately, and it can be easily implemented in any software for atomistic molecular dynamics simulations. This work illustrates both technical aspects and applications of the new corrective scheme. The method is tested on systems in vacuo to validate the energy scheme. It is applied to charged defects in the bulk and at the surface of realistic materials to achieve comparison with published results obtained by using available corrective schemes based on continuum electrostatics treatments. Moreover, to demonstrate its generality, the method is used to correct the formation energy obtained by DFT of a singly negatively charged S vacancy in monolayer, bilayer, trilayer and bulk MoS2.
format	article
author	Tengfei Cao Angelo Bongiorno
author_facet	Tengfei Cao Angelo Bongiorno
author_sort	Tengfei Cao
title	Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects
title_short	Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects
title_full	Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects
title_fullStr	Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects
title_full_unstemmed	Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects
title_sort	atomistic corrective scheme for supercell density functional theory calculations of charged defects
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/511c233798f44116aed0ca7bcc9efc45
work_keys_str_mv	AT tengfeicao atomisticcorrectiveschemeforsupercelldensityfunctionaltheorycalculationsofchargeddefects AT angelobongiorno atomisticcorrectiveschemeforsupercelldensityfunctionaltheorycalculationsofchargeddefects
_version_	1718394922198892544

Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects

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