Estudo estrutural e de defeitos no LiTaO3 através de simulação computacional

• Ano de defesa: 2017
• Autor(a) principal: Freitas, Sabrina Marques de
• Orientador(a): Rezende, Marcos Vinícius dos Santos
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal de Sergipe
• Programa de Pós-Graduação: Pós-Graduação em Física
• País: Brasil
• Palavras-chave em Português: Física; Simulação (computadores); Simulação computacional; Lítio; Tantalanato de lítio
• Área do conhecimento CNPq: CIENCIAS EXATAS E DA TERRA::FISICA
• Link de acesso: https://ri.ufs.br/handle/riufs/5384

The static computational modeling method was used to study the structural study intrinsic and extrinsic defects in LiTaO3 host. First step was to model a set of potential parameters to reproduce the structural and physical properties of LiTaO3, Li2O and Ta2O5 compounds. Therefore, we calculated the solution energy of intrinsic defects and we have found that defect with lithium vacancy is energetically more probably. The next step was realized the study of insertion of divalent and trivalent ions into the LiTaO3. We observed that the most likely defect is that in which the divalent and trivalent dopant replaces both the Li+ and Ta5+ sites, except for Pr3+. Finally, we studied the effect of different concentrations of Eu3+ and Nd3+ on the structural properties of LiTaO3.