Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms

Abstract Electrostatics of depolarization field E d in relation to the polarization is studied. In particular, the value of permittivity for E d (ε d ) in prototypical situations of ferroelectrics, including Mehta formula, is examined by ab initio calculations. By using spontaneous polarization P S...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autor principal:	Yukio Watanabe
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/80be2be8598a41c8bac48a1cac72142d
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:80be2be8598a41c8bac48a1cac72142d
record_format	dspace
spelling	oai:doaj.org-article:80be2be8598a41c8bac48a1cac72142d2021-12-02T13:24:37ZExamination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms10.1038/s41598-021-81237-02045-2322https://doaj.org/article/80be2be8598a41c8bac48a1cac72142d2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-81237-0https://doaj.org/toc/2045-2322Abstract Electrostatics of depolarization field E d in relation to the polarization is studied. In particular, the value of permittivity for E d (ε d ) in prototypical situations of ferroelectrics, including Mehta formula, is examined by ab initio calculations. By using spontaneous polarization P S corresponding to accurate experiment ones, we show ε d = 1, which suggests that the results of ε d ≫ 1 indicate hidden mechanisms; ε d = 1 suggests that the effect of E d is significant to induce intriguing important phenomena overlooked by ε d ≫ 1. A bridge between ε d = 1 and ε d ≫ 1, i.e. the consistency of ε d = 1 with conventional results is presented. The exact electrostatic equality of head-to-head–tail-to-tail domains to free-standing ferroelectrics is deduced. Hence, most stoichiometric clean freestanding monodomain ferroelectrics and head-to-head–tail-to-tail domains are shown unstable regardless of size, unless partially metallic. This verifies the previous results in a transparent manner. This conclusion is shown consistent with a recent hyperferroelectric LiBeSb and “freestanding” monolayer ferroelectrics, of which origin is suggested to be adsorbates. In addition, this restriction is suggested to break in externally strained ultrathin ferroelectrics. The macroscopic formulas of E d are found valid down to a several unit-cells, when electronic and atomic-scale surface effects are unimportant and accurate P S is used.Yukio WatanabeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yukio Watanabe Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms
description	Abstract Electrostatics of depolarization field E d in relation to the polarization is studied. In particular, the value of permittivity for E d (ε d ) in prototypical situations of ferroelectrics, including Mehta formula, is examined by ab initio calculations. By using spontaneous polarization P S corresponding to accurate experiment ones, we show ε d = 1, which suggests that the results of ε d ≫ 1 indicate hidden mechanisms; ε d = 1 suggests that the effect of E d is significant to induce intriguing important phenomena overlooked by ε d ≫ 1. A bridge between ε d = 1 and ε d ≫ 1, i.e. the consistency of ε d = 1 with conventional results is presented. The exact electrostatic equality of head-to-head–tail-to-tail domains to free-standing ferroelectrics is deduced. Hence, most stoichiometric clean freestanding monodomain ferroelectrics and head-to-head–tail-to-tail domains are shown unstable regardless of size, unless partially metallic. This verifies the previous results in a transparent manner. This conclusion is shown consistent with a recent hyperferroelectric LiBeSb and “freestanding” monolayer ferroelectrics, of which origin is suggested to be adsorbates. In addition, this restriction is suggested to break in externally strained ultrathin ferroelectrics. The macroscopic formulas of E d are found valid down to a several unit-cells, when electronic and atomic-scale surface effects are unimportant and accurate P S is used.
format	article
author	Yukio Watanabe
author_facet	Yukio Watanabe
author_sort	Yukio Watanabe
title	Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms
title_short	Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms
title_full	Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms
title_fullStr	Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms
title_full_unstemmed	Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms
title_sort	examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/80be2be8598a41c8bac48a1cac72142d
work_keys_str_mv	AT yukiowatanabe examinationofpermittivityfordepolarizationfieldofferroelectricbyabinitiocalculationsuggestinghiddenmechanisms
_version_	1718393041830543360

Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms

Ejemplares similares