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Título: THEORETICAL STUDY OF CHARGE LOCALIZATION ON IRON AND MANGANESE HOMOMETALLIC OXO-BORATES
Autor: RENATO BARBOSA DE OLIVEIRA
Colaborador(es): MARIA OSWALD MACHADO DE MATOS - Orientador
Catalogação: 10/MAR/2006 Língua(s): PORTUGUESE - BRAZIL
Tipo: TEXT Subtipo: THESIS
Notas: [pt] Todos os dados constantes dos documentos são de inteira responsabilidade de seus autores. Os dados utilizados nas descrições dos documentos estão em conformidade com os sistemas da administração da PUC-Rio.
[en] All data contained in the documents are the sole responsibility of the authors. The data used in the descriptions of the documents are in conformity with the systems of the administration of PUC-Rio.
Referência(s): [pt] https://www.maxwell.vrac.puc-rio.br/projetosEspeciais/ETDs/consultas/conteudo.php?strSecao=resultado&nrSeq=7889&idi=1
[en] https://www.maxwell.vrac.puc-rio.br/projetosEspeciais/ETDs/consultas/conteudo.php?strSecao=resultado&nrSeq=7889&idi=2
DOI: https://doi.org/10.17771/PUCRio.acad.7889
Resumo:
It is shown a theoretical study of the electronic structure of the homometalic warwickites Fe2OBO3 e Mn2OBO3. It is well observed that in these compounds there happens charge localization at room temperature in metallic sites of octahedral coordination. Distinct ordering mechanisms are behind each of the materials. It can be explained by the Jahn- Teller (JT) effect on Mn2OBO3 and probably by eletrostatic repulsions on Fe2OBO3 . In this work we have used the extended Hauckel Theory (eHT) to study the monoclinic phase of both materials. Density of States and band s structure calculations are performed for the cristal structure and for some defined sub-units. It is done a detailed study on the bond order of metal- oxigen for octahedral sub-units. Our results show that, in the manganese warwickite, the shorten- ing of two octahedral axes lead to the appearance of a large energy gap of inside the eg band, indicating the presence of JT effect for Mn3+. For the iron warwickite the great resemblance on the eletronic structure and the absence of a significant t2g gap in all metal sites, indicates eletronic equivalence among them, and an unfavorable situation for the JT effect in Fe2OBO3 . It is also shown that the use of high-spin configuration along with the eHT method, is best suitable for predicting a correct oxidation state for the metal in Mn2OBO3 and a sharper charge localization on Fe2OBO3.
Descrição: Arquivo:   
COVER, ACKNOWLEDGEMENTS, RESUMO, ABSTRACT, SUMMARY AND LISTS PDF    
CHAPTER 1 PDF    
CHAPTER 2 PDF    
CHAPTER 3 PDF    
CHAPTER 4 PDF    
CHAPTER 5 PDF    
CHAPTER 6 PDF    
REFERENCES AND APPENDICES PDF