Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras

Detalhes bibliográficos
Autor(a) principal: Sousa, Afrânio Manoel de
Data de Publicação: 2018
Tipo de documento: Tese
Idioma: por
Título da fonte: Repositório Institucional da UFS
Texto Completo: http://ri.ufs.br/jspui/handle/riufs/8986
Resumo: In this work, we studied the h-RMnO3 (R = Er, Tm, Yb, Lu, In and Sc) manganites which are materials with important multiferroic properties. The classical atomistic simulation was used in order to obtain a set of interatomic potentials that describe the structural properties of manganite family in ferroelectric phase (FE). The structural properties such as the lattice parameters, the unit cell volume and the interatomic distances were investigated and compared with results of the literature. The influence of chemical pressure on the structural properties of these compounds was analyzed. It was observed that the lattice parameters (a and c) and the volume of the unit cell increase as the ionic radius of the R3+ ion increases. All h-RMnO3 manganites were studied under hydrostatic pressure up to 40 GPa. It was observed that the lattice parameters (a and c) and the unit cell volume decrease with an increase in the hydrostatic pressure. The paraelectric phase (PE) was studied using the interatomic potential developed in the ferroelectric phase. Thus, the structural properties in this phase were obtained and compared with the literature. Effects of doping of trivalent ions on the h-LuMnO3 manganite were studied in three crystallographic sites (Mn, Lu1 and Lu2). Solution energy was calculated for all dopants (Al, Cr, Ga, Fe, Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd e La) and the results showed that the Mn site has the lowest solution energy, therefore, the Mn site is energetically more favorable. The metals (Al, Cr, Ga, Fe) dopants proved to be more favorable to incorporate at the Mn site than rare earths ones (Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd and La), but at the Lu site the rare earths are energetically more favorable to incorporate. The calculated interatomic distances at the Mn site decreases when doping with metal (Al, Cr, Ga and Fe). However, these distances increase when doping is done with rare earth (Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd and La). In addition, important ferroelectric distortion properties were evaluated due the change in the tilting angle of the MnO5 bipyramid. The tilting angle increases in the pure system if the doping is done with metals (Al, Cr, Ga, Fe) for all sites. On the other hand, the tilting angle decreases with rare earth ions incorporation at the Mn and Lu1 sites and increases in the rare earths doping at the Lu2 site.
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spelling Sousa, Afrânio Manoel deLima, Adilmo Francisco deRezende, Marcos Vinícius dos Santos2018-09-20T21:59:51Z2018-09-20T21:59:51Z2018-02-21SOUSA. Afrânio Manoel de. Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras. 2018. 97 f. Tese (Doutorado em Física)-Universidade Federal de Sergipe, São Cristóvão, SE, 2018.http://ri.ufs.br/jspui/handle/riufs/8986In this work, we studied the h-RMnO3 (R = Er, Tm, Yb, Lu, In and Sc) manganites which are materials with important multiferroic properties. The classical atomistic simulation was used in order to obtain a set of interatomic potentials that describe the structural properties of manganite family in ferroelectric phase (FE). The structural properties such as the lattice parameters, the unit cell volume and the interatomic distances were investigated and compared with results of the literature. The influence of chemical pressure on the structural properties of these compounds was analyzed. It was observed that the lattice parameters (a and c) and the volume of the unit cell increase as the ionic radius of the R3+ ion increases. All h-RMnO3 manganites were studied under hydrostatic pressure up to 40 GPa. It was observed that the lattice parameters (a and c) and the unit cell volume decrease with an increase in the hydrostatic pressure. The paraelectric phase (PE) was studied using the interatomic potential developed in the ferroelectric phase. Thus, the structural properties in this phase were obtained and compared with the literature. Effects of doping of trivalent ions on the h-LuMnO3 manganite were studied in three crystallographic sites (Mn, Lu1 and Lu2). Solution energy was calculated for all dopants (Al, Cr, Ga, Fe, Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd e La) and the results showed that the Mn site has the lowest solution energy, therefore, the Mn site is energetically more favorable. The metals (Al, Cr, Ga, Fe) dopants proved to be more favorable to incorporate at the Mn site than rare earths ones (Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd and La), but at the Lu site the rare earths are energetically more favorable to incorporate. The calculated interatomic distances at the Mn site decreases when doping with metal (Al, Cr, Ga and Fe). However, these distances increase when doping is done with rare earth (Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd and La). In addition, important ferroelectric distortion properties were evaluated due the change in the tilting angle of the MnO5 bipyramid. The tilting angle increases in the pure system if the doping is done with metals (Al, Cr, Ga, Fe) for all sites. On the other hand, the tilting angle decreases with rare earth ions incorporation at the Mn and Lu1 sites and increases in the rare earths doping at the Lu2 site.Estuda-se neste trabalho as manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc), que são materiais que apresentam importantes propriedades multiferroicas. A simulação atomística clássica foi usada com o objetivo de obter um conjunto de potenciais interatômicos que descrevam as propriedades estruturais da família de manganitas na fase ferroelétrica (FE). As propriedades estruturais como os parâmetros de rede, o volume da célula unitária e as distâncias interatômicas foram investigadas e comparadas com a literatura. Em vista disso, a influência da pressão química nessas propriedades estruturais foi analisada. Observou-se que os parâmetros de rede (a e c) e o volume da célula unitária aumentam à medida que o raio iônico do íon R3+ aumenta. Todas as manganitas h-RMnO3 foram submetidas a uma pressão hidrostática de até 40 GPa. Verificou-se que houve uma redução nos parâmetros de rede (a e c) e no volume da célula unitária à medida que a pressão hidrostática aumenta. A fase paraelétrica (PE) foi estudada utilizando os potenciais interatômicos desenvolvidos na fase ferroelétrica. Com isso, as propriedades estruturais nessa fase foram obtidas e comparadas com a literatura. O efeito da dopagem com íons trivalentes foi estudado em três sítios cristalográficos (Mn, Lu1 e Lu2) da manganitas h-LuMnO3. A energia de solução foi calculada para todos os dopantes (Al, Cr, Ga, Fe, Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd e La) e os resultados mostraram que o sítio do Mn possui a menor energia de solução, portanto, esse é o sítio energeticamente mais favorável. Diante disso, os metais (Al, Cr, Ga, Fe) se mostraram energeticamente mais favoráveis que os terras raras (Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd e La) no sítio do Mn, porém nos sítios do Lu1 e Lu2 os terras raras são mais favoráveis de serem incorporados. As distâncias interatômicas calculadas no sítio do Mn diminuem após a dopagem com os metais (Al, Cr, Ga e Fe), enquanto que essas distâncias aumentam quando a dopagem é realizada com os terras raras (Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd e La). Além disso, os efeito da dopagem na distorção ferroelétrica foram avaliadas com a mudança no ângulo de tilting da bipirâmide MnO5. Um aumento do ângulo de tilting em relação ao sistema puro é obtido quando a dopagem é realizada com metais (Al, Cr, Ga, Fe) para todos os sítios estudados. Por outro lado, o ângulo de tilting decresce quando ocorre a incorporação de íons terras raras nos sítios do Mn e Lu1, mas aumenta quando a dopagem dos terras raras é realizada no sítio do Lu2.Fundação de Apoio a Pesquisa e à Inovação Tecnológica do Estado de Sergipe - FAPITEC/SESão Cristóvão, SEporFísicaManganitas h-RMnO3Simulação atomísticaDopagemManganitaManganites h-RMnO3Atomistic simulationDopingCIENCIAS EXATAS E DA TERRA::FISICASimulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras rarasinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisPós-Graduação em FísicaUniversidade Federal de Sergipereponame:Repositório Institucional da UFSinstname:Universidade Federal de Sergipe (UFS)instacron:UFSinfo:eu-repo/semantics/openAccessTEXTAFRANIO_MANOEL_SOUSA.pdf.txtAFRANIO_MANOEL_SOUSA.pdf.txtExtracted texttext/plain185148https://ri.ufs.br/jspui/bitstream/riufs/8986/3/AFRANIO_MANOEL_SOUSA.pdf.txt10332f1e1a1552093f742983e3486d78MD53THUMBNAILAFRANIO_MANOEL_SOUSA.pdf.jpgAFRANIO_MANOEL_SOUSA.pdf.jpgGenerated Thumbnailimage/jpeg1146https://ri.ufs.br/jspui/bitstream/riufs/8986/4/AFRANIO_MANOEL_SOUSA.pdf.jpg033dc33eaf88a95accf1d55fb6f2cb36MD54LICENSElicense.txtlicense.txttext/plain; charset=utf-81475https://ri.ufs.br/jspui/bitstream/riufs/8986/1/license.txt098cbbf65c2c15e1fb2e49c5d306a44cMD51ORIGINALAFRANIO_MANOEL_SOUSA.pdfAFRANIO_MANOEL_SOUSA.pdfapplication/pdf4635903https://ri.ufs.br/jspui/bitstream/riufs/8986/2/AFRANIO_MANOEL_SOUSA.pdf5ffab72afae9f3294a520ca65bfc67f2MD52riufs/89862018-09-20 18:59:52.142oai:ufs.br:riufs/8986TElDRU7Dh0EgREUgRElTVFJJQlVJw4fDg08gTsODTy1FWENMVVNJVkEKCkNvbSBhIGFwcmVzZW50YcOnw6NvIGRlc3RhIGxpY2Vuw6dhLCB2b2PDqiAobyBhdXRvcihlcykgb3UgbyB0aXR1bGFyIGRvcyBkaXJlaXRvcyBkZSBhdXRvcikgY29uY2VkZSDDoCBVbml2ZXJzaWRhZGUgRmVkZXJhbCBkZSBTZXJnaXBlIG8gZGlyZWl0byBuw6NvLWV4Y2x1c2l2byBkZSByZXByb2R1emlyIHNldSB0cmFiYWxobyBubyBmb3JtYXRvIGVsZXRyw7RuaWNvLCBpbmNsdWluZG8gb3MgZm9ybWF0b3Mgw6F1ZGlvIG91IHbDrWRlby4KClZvY8OqIGNvbmNvcmRhIHF1ZSBhIFVuaXZlcnNpZGFkZSBGZWRlcmFsIGRlIFNlcmdpcGUgcG9kZSwgc2VtIGFsdGVyYXIgbyBjb250ZcO6ZG8sIHRyYW5zcG9yIHNldSB0cmFiYWxobyBwYXJhIHF1YWxxdWVyIG1laW8gb3UgZm9ybWF0byBwYXJhIGZpbnMgZGUgcHJlc2VydmHDp8Ojby4KClZvY8OqIHRhbWLDqW0gY29uY29yZGEgcXVlIGEgVW5pdmVyc2lkYWRlIEZlZGVyYWwgZGUgU2VyZ2lwZSBwb2RlIG1hbnRlciBtYWlzIGRlIHVtYSBjw7NwaWEgZGUgc2V1IHRyYWJhbGhvIHBhcmEgZmlucyBkZSBzZWd1cmFuw6dhLCBiYWNrLXVwIGUgcHJlc2VydmHDp8Ojby4KClZvY8OqIGRlY2xhcmEgcXVlIHNldSB0cmFiYWxobyDDqSBvcmlnaW5hbCBlIHF1ZSB2b2PDqiB0ZW0gbyBwb2RlciBkZSBjb25jZWRlciBvcyBkaXJlaXRvcyBjb250aWRvcyBuZXN0YSBsaWNlbsOnYS4gVm9jw6ogdGFtYsOpbSBkZWNsYXJhIHF1ZSBvIGRlcMOzc2l0bywgcXVlIHNlamEgZGUgc2V1IGNvbmhlY2ltZW50bywgbsOjbyBpbmZyaW5nZSBkaXJlaXRvcyBhdXRvcmFpcyBkZSBuaW5ndcOpbS4KCkNhc28gbyB0cmFiYWxobyBjb250ZW5oYSBtYXRlcmlhbCBxdWUgdm9jw6ogbsOjbyBwb3NzdWkgYSB0aXR1bGFyaWRhZGUgZG9zIGRpcmVpdG9zIGF1dG9yYWlzLCB2b2PDqiBkZWNsYXJhIHF1ZSBvYnRldmUgYSBwZXJtaXNzw6NvIGlycmVzdHJpdGEgZG8gZGV0ZW50b3IgZG9zIGRpcmVpdG9zIGF1dG9yYWlzIHBhcmEgY29uY2VkZXIgw6AgVW5pdmVyc2lkYWRlIEZlZGVyYWwgZGUgU2VyZ2lwZSBvcyBkaXJlaXRvcyBhcHJlc2VudGFkb3MgbmVzdGEgbGljZW7Dp2EsIGUgcXVlIGVzc2UgbWF0ZXJpYWwgZGUgcHJvcHJpZWRhZGUgZGUgdGVyY2Vpcm9zIGVzdMOhIGNsYXJhbWVudGUgaWRlbnRpZmljYWRvIGUgcmVjb25oZWNpZG8gbm8gdGV4dG8gb3Ugbm8gY29udGXDumRvLgoKQSBVbml2ZXJzaWRhZGUgRmVkZXJhbCBkZSBTZXJnaXBlIHNlIGNvbXByb21ldGUgYSBpZGVudGlmaWNhciBjbGFyYW1lbnRlIG8gc2V1IG5vbWUocykgb3UgbyhzKSBub21lKHMpIGRvKHMpIApkZXRlbnRvcihlcykgZG9zIGRpcmVpdG9zIGF1dG9yYWlzIGRvIHRyYWJhbGhvLCBlIG7Do28gZmFyw6EgcXVhbHF1ZXIgYWx0ZXJhw6fDo28sIGFsw6ltIGRhcXVlbGFzIGNvbmNlZGlkYXMgcG9yIGVzdGEgbGljZW7Dp2EuIAo=Repositório InstitucionalPUBhttps://ri.ufs.br/oai/requestrepositorio@academico.ufs.bropendoar:2018-09-20T21:59:52Repositório Institucional da UFS - Universidade Federal de Sergipe (UFS)false
dc.title.pt_BR.fl_str_mv Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras
title Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras
spellingShingle Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras
Sousa, Afrânio Manoel de
Física
Manganitas h-RMnO3
Simulação atomística
Dopagem
Manganita
Manganites h-RMnO3
Atomistic simulation
Doping
CIENCIAS EXATAS E DA TERRA::FISICA
title_short Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras
title_full Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras
title_fullStr Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras
title_full_unstemmed Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras
title_sort Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras
author Sousa, Afrânio Manoel de
author_facet Sousa, Afrânio Manoel de
author_role author
dc.contributor.author.fl_str_mv Sousa, Afrânio Manoel de
dc.contributor.advisor1.fl_str_mv Lima, Adilmo Francisco de
dc.contributor.advisor-co1.fl_str_mv Rezende, Marcos Vinícius dos Santos
contributor_str_mv Lima, Adilmo Francisco de
Rezende, Marcos Vinícius dos Santos
dc.subject.por.fl_str_mv Física
Manganitas h-RMnO3
Simulação atomística
Dopagem
Manganita
topic Física
Manganitas h-RMnO3
Simulação atomística
Dopagem
Manganita
Manganites h-RMnO3
Atomistic simulation
Doping
CIENCIAS EXATAS E DA TERRA::FISICA
dc.subject.eng.fl_str_mv Manganites h-RMnO3
Atomistic simulation
Doping
dc.subject.cnpq.fl_str_mv CIENCIAS EXATAS E DA TERRA::FISICA
description In this work, we studied the h-RMnO3 (R = Er, Tm, Yb, Lu, In and Sc) manganites which are materials with important multiferroic properties. The classical atomistic simulation was used in order to obtain a set of interatomic potentials that describe the structural properties of manganite family in ferroelectric phase (FE). The structural properties such as the lattice parameters, the unit cell volume and the interatomic distances were investigated and compared with results of the literature. The influence of chemical pressure on the structural properties of these compounds was analyzed. It was observed that the lattice parameters (a and c) and the volume of the unit cell increase as the ionic radius of the R3+ ion increases. All h-RMnO3 manganites were studied under hydrostatic pressure up to 40 GPa. It was observed that the lattice parameters (a and c) and the unit cell volume decrease with an increase in the hydrostatic pressure. The paraelectric phase (PE) was studied using the interatomic potential developed in the ferroelectric phase. Thus, the structural properties in this phase were obtained and compared with the literature. Effects of doping of trivalent ions on the h-LuMnO3 manganite were studied in three crystallographic sites (Mn, Lu1 and Lu2). Solution energy was calculated for all dopants (Al, Cr, Ga, Fe, Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd e La) and the results showed that the Mn site has the lowest solution energy, therefore, the Mn site is energetically more favorable. The metals (Al, Cr, Ga, Fe) dopants proved to be more favorable to incorporate at the Mn site than rare earths ones (Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd and La), but at the Lu site the rare earths are energetically more favorable to incorporate. The calculated interatomic distances at the Mn site decreases when doping with metal (Al, Cr, Ga and Fe). However, these distances increase when doping is done with rare earth (Sc, Yb, Er, Y, Ho, Gd, Eu, Sm, Nd and La). In addition, important ferroelectric distortion properties were evaluated due the change in the tilting angle of the MnO5 bipyramid. The tilting angle increases in the pure system if the doping is done with metals (Al, Cr, Ga, Fe) for all sites. On the other hand, the tilting angle decreases with rare earth ions incorporation at the Mn and Lu1 sites and increases in the rare earths doping at the Lu2 site.
publishDate 2018
dc.date.accessioned.fl_str_mv 2018-09-20T21:59:51Z
dc.date.available.fl_str_mv 2018-09-20T21:59:51Z
dc.date.issued.fl_str_mv 2018-02-21
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
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dc.identifier.citation.fl_str_mv SOUSA. Afrânio Manoel de. Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras. 2018. 97 f. Tese (Doutorado em Física)-Universidade Federal de Sergipe, São Cristóvão, SE, 2018.
dc.identifier.uri.fl_str_mv http://ri.ufs.br/jspui/handle/riufs/8986
identifier_str_mv SOUSA. Afrânio Manoel de. Simulação atomística das manganitas h-RMnO3 (R = Er, Tm, Yb, Lu, In e Sc) puras e dopadas com metais de transição e terras raras. 2018. 97 f. Tese (Doutorado em Física)-Universidade Federal de Sergipe, São Cristóvão, SE, 2018.
url http://ri.ufs.br/jspui/handle/riufs/8986
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