Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4

Autores
Lasave, Jorge Augusto; Abufager, Paula Natalia; Koval, Sergio Fabian
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We studied the microscopic mechanism of the paraelectric-ferroelectric (PE-FE) phase transition of CsH2PO4 (CDP) by means of first-principles electronic structure calculations. The calculated structural parameters in the PE and FE phases as well as the total spontaneous polarization Ps obtained with the Berry phase formalism for CDP are in good agreement with experiments. The main contribution to Ps originates from a large yx component of the calculated Born effective-charge tensor for the disordered protons. Moreover, this component is ≈2.7 times larger than the zx component of the proton effective-charge tensor relevant to the polarization in the H-bonded FE KH2PO4 (KDP). This is the main feature that compensates the different number of protons per formula unit involved in the phase transitions for CDP and KDP to give close values for their measured Ps. Correlations among protons and heavy atoms along chains in the b direction lead to larger instabilities for the global and local FE distortions in CDP and its deuterated counterpart DCDP. We conclude that the tunneling particle is a dressed proton (deuteron) in agreement with experiments and with recent ab initio results for KDP.
Fil: Lasave, Jorge Augusto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Koval, Sergio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Materia
Ferroelctricidad
Organico
Puente-h
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/52654
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4Lasave, Jorge AugustoAbufager, Paula NataliaKoval, Sergio FabianFerroelctricidadOrganicoPuente-hhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We studied the microscopic mechanism of the paraelectric-ferroelectric (PE-FE) phase transition of CsH2PO4 (CDP) by means of first-principles electronic structure calculations. The calculated structural parameters in the PE and FE phases as well as the total spontaneous polarization Ps obtained with the Berry phase formalism for CDP are in good agreement with experiments. The main contribution to Ps originates from a large yx component of the calculated Born effective-charge tensor for the disordered protons. Moreover, this component is ≈2.7 times larger than the zx component of the proton effective-charge tensor relevant to the polarization in the H-bonded FE KH2PO4 (KDP). This is the main feature that compensates the different number of protons per formula unit involved in the phase transitions for CDP and KDP to give close values for their measured Ps. Correlations among protons and heavy atoms along chains in the b direction lead to larger instabilities for the global and local FE distortions in CDP and its deuterated counterpart DCDP. We conclude that the tunneling particle is a dressed proton (deuteron) in agreement with experiments and with recent ab initio results for KDP.Fil: Lasave, Jorge Augusto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Koval, Sergio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaAmerican Physical Society2016-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/52654Lasave, Jorge Augusto; Abufager, Paula Natalia; Koval, Sergio Fabian; Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4; American Physical Society; Physical Review B; 93; 13; 4-20162469-9969CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.93.134112info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.134112info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-06-04T11:13:20Zoai:ri.conicet.gov.ar:11336/52654instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982026-06-04 11:13:21.126CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
title Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
spellingShingle Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
Lasave, Jorge Augusto
Ferroelctricidad
Organico
Puente-h
title_short Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
title_full Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
title_fullStr Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
title_full_unstemmed Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
title_sort Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
dc.creator.none.fl_str_mv Lasave, Jorge Augusto
Abufager, Paula Natalia
Koval, Sergio Fabian
author Lasave, Jorge Augusto
author_facet Lasave, Jorge Augusto
Abufager, Paula Natalia
Koval, Sergio Fabian
author_role author
author2 Abufager, Paula Natalia
Koval, Sergio Fabian
author2_role author
author
dc.subject.none.fl_str_mv Ferroelctricidad
Organico
Puente-h
topic Ferroelctricidad
Organico
Puente-h
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We studied the microscopic mechanism of the paraelectric-ferroelectric (PE-FE) phase transition of CsH2PO4 (CDP) by means of first-principles electronic structure calculations. The calculated structural parameters in the PE and FE phases as well as the total spontaneous polarization Ps obtained with the Berry phase formalism for CDP are in good agreement with experiments. The main contribution to Ps originates from a large yx component of the calculated Born effective-charge tensor for the disordered protons. Moreover, this component is ≈2.7 times larger than the zx component of the proton effective-charge tensor relevant to the polarization in the H-bonded FE KH2PO4 (KDP). This is the main feature that compensates the different number of protons per formula unit involved in the phase transitions for CDP and KDP to give close values for their measured Ps. Correlations among protons and heavy atoms along chains in the b direction lead to larger instabilities for the global and local FE distortions in CDP and its deuterated counterpart DCDP. We conclude that the tunneling particle is a dressed proton (deuteron) in agreement with experiments and with recent ab initio results for KDP.
Fil: Lasave, Jorge Augusto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Koval, Sergio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
description We studied the microscopic mechanism of the paraelectric-ferroelectric (PE-FE) phase transition of CsH2PO4 (CDP) by means of first-principles electronic structure calculations. The calculated structural parameters in the PE and FE phases as well as the total spontaneous polarization Ps obtained with the Berry phase formalism for CDP are in good agreement with experiments. The main contribution to Ps originates from a large yx component of the calculated Born effective-charge tensor for the disordered protons. Moreover, this component is ≈2.7 times larger than the zx component of the proton effective-charge tensor relevant to the polarization in the H-bonded FE KH2PO4 (KDP). This is the main feature that compensates the different number of protons per formula unit involved in the phase transitions for CDP and KDP to give close values for their measured Ps. Correlations among protons and heavy atoms along chains in the b direction lead to larger instabilities for the global and local FE distortions in CDP and its deuterated counterpart DCDP. We conclude that the tunneling particle is a dressed proton (deuteron) in agreement with experiments and with recent ab initio results for KDP.
publishDate 2016
dc.date.none.fl_str_mv 2016-04
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/52654
Lasave, Jorge Augusto; Abufager, Paula Natalia; Koval, Sergio Fabian; Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4; American Physical Society; Physical Review B; 93; 13; 4-2016
2469-9969
CONICET Digital
CONICET
url http://hdl.handle.net/11336/52654
identifier_str_mv Lasave, Jorge Augusto; Abufager, Paula Natalia; Koval, Sergio Fabian; Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4; American Physical Society; Physical Review B; 93; 13; 4-2016
2469-9969
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.93.134112
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.134112
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.832306

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