Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5
Autor(a) principal: | |
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Data de Publicação: | 2014 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10773/20298 |
Resumo: | We model the ferroelectric and paraelectric phases in the YMnO3 and YMn2O5, compounds with discussion of the hyperfine parameters at the atomic nuclei: electric field gradient and magnetic hyperfine field, using first-principles density functional theory FP-L/APW+lo method (WIEN2K code). The differences of the changes in hyperfine properties and their correlation due to the onset of polarization in both cases reveal their sensitivity to the different electronic densities changes due to ferroelectricity. In the case of YMnO3 the greater changes appear in the Y and O atoms, while in YMn2O5, where the polarization is induced by a magnetic transition, the parameters at Mn and its bonded O atoms are changed the most. The sensitivity of the parameters to different degrees of approximation in calculations is also discussed. |
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Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5ELECTRONIC-STRUCTUREFERROELECTRICITYWe model the ferroelectric and paraelectric phases in the YMnO3 and YMn2O5, compounds with discussion of the hyperfine parameters at the atomic nuclei: electric field gradient and magnetic hyperfine field, using first-principles density functional theory FP-L/APW+lo method (WIEN2K code). The differences of the changes in hyperfine properties and their correlation due to the onset of polarization in both cases reveal their sensitivity to the different electronic densities changes due to ferroelectricity. In the case of YMnO3 the greater changes appear in the Y and O atoms, while in YMn2O5, where the polarization is induced by a magnetic transition, the parameters at Mn and its bonded O atoms are changed the most. The sensitivity of the parameters to different degrees of approximation in calculations is also discussed.E D P SCIENCES2017-12-07T19:42:14Z2014-01-01T00:00:00Z2014info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/20298eng2100-014X10.1051/epjconf/20147509002Goncalves, J. N.Amaral, V. S.Correia, J. G.Stroppa, A.Fenta, A. S.Baghizadeh, A.Picozzi, S.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-02-22T11:39:47Zoai:ria.ua.pt:10773/20298Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T02:55:00.622010Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5 |
title |
Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5 |
spellingShingle |
Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5 Goncalves, J. N. ELECTRONIC-STRUCTURE FERROELECTRICITY |
title_short |
Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5 |
title_full |
Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5 |
title_fullStr |
Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5 |
title_full_unstemmed |
Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5 |
title_sort |
Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO3 and YMn2O5 |
author |
Goncalves, J. N. |
author_facet |
Goncalves, J. N. Amaral, V. S. Correia, J. G. Stroppa, A. Fenta, A. S. Baghizadeh, A. Picozzi, S. |
author_role |
author |
author2 |
Amaral, V. S. Correia, J. G. Stroppa, A. Fenta, A. S. Baghizadeh, A. Picozzi, S. |
author2_role |
author author author author author author |
dc.contributor.author.fl_str_mv |
Goncalves, J. N. Amaral, V. S. Correia, J. G. Stroppa, A. Fenta, A. S. Baghizadeh, A. Picozzi, S. |
dc.subject.por.fl_str_mv |
ELECTRONIC-STRUCTURE FERROELECTRICITY |
topic |
ELECTRONIC-STRUCTURE FERROELECTRICITY |
description |
We model the ferroelectric and paraelectric phases in the YMnO3 and YMn2O5, compounds with discussion of the hyperfine parameters at the atomic nuclei: electric field gradient and magnetic hyperfine field, using first-principles density functional theory FP-L/APW+lo method (WIEN2K code). The differences of the changes in hyperfine properties and their correlation due to the onset of polarization in both cases reveal their sensitivity to the different electronic densities changes due to ferroelectricity. In the case of YMnO3 the greater changes appear in the Y and O atoms, while in YMn2O5, where the polarization is induced by a magnetic transition, the parameters at Mn and its bonded O atoms are changed the most. The sensitivity of the parameters to different degrees of approximation in calculations is also discussed. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-01-01T00:00:00Z 2014 2017-12-07T19:42:14Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10773/20298 |
url |
http://hdl.handle.net/10773/20298 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
2100-014X 10.1051/epjconf/20147509002 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
E D P SCIENCES |
publisher.none.fl_str_mv |
E D P SCIENCES |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799137602605940736 |