Correcting the corrections for charged defects in crystals

While the theory of imperfections in solids is firmly established, procedures for first-principles calculations of defect quantities continue to evolve. A plethora of ad hoc correction schemes is being replaced by sophisticated self-consistent procedures that will enable more quantitative prediction...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autor principal:	Aron Walsh
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/edfdfe4b941b401bb5a70716965b1449
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:edfdfe4b941b401bb5a70716965b1449
record_format	dspace
spelling	oai:doaj.org-article:edfdfe4b941b401bb5a70716965b14492021-12-02T16:49:36ZCorrecting the corrections for charged defects in crystals10.1038/s41524-021-00546-02057-3960https://doaj.org/article/edfdfe4b941b401bb5a70716965b14492021-05-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00546-0https://doaj.org/toc/2057-3960While the theory of imperfections in solids is firmly established, procedures for first-principles calculations of defect quantities continue to evolve. A plethora of ad hoc correction schemes is being replaced by sophisticated self-consistent procedures that will enable more quantitative predictions of the formation energies of defect species and their spectroscopic signatures.Aron WalshNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-3 (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 Aron Walsh Correcting the corrections for charged defects in crystals
description	While the theory of imperfections in solids is firmly established, procedures for first-principles calculations of defect quantities continue to evolve. A plethora of ad hoc correction schemes is being replaced by sophisticated self-consistent procedures that will enable more quantitative predictions of the formation energies of defect species and their spectroscopic signatures.
format	article
author	Aron Walsh
author_facet	Aron Walsh
author_sort	Aron Walsh
title	Correcting the corrections for charged defects in crystals
title_short	Correcting the corrections for charged defects in crystals
title_full	Correcting the corrections for charged defects in crystals
title_fullStr	Correcting the corrections for charged defects in crystals
title_full_unstemmed	Correcting the corrections for charged defects in crystals
title_sort	correcting the corrections for charged defects in crystals
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/edfdfe4b941b401bb5a70716965b1449
work_keys_str_mv	AT aronwalsh correctingthecorrectionsforchargeddefectsincrystals
_version_	1718383311049457664

Correcting the corrections for charged defects in crystals

Ejemplares similares