Estudo experimental e mecânico quântico “ab initio” para investigar as propriedades estruturais e eletrônicas do zirconato de cálcio
Carregando...
Data
2015-03-09
Autores
Título da Revista
ISSN da Revista
Título de Volume
Editor
Universidade Federal de Goiás
Resumo
Perovskites compounds such as calcium zirconate have the formula ABO3 and
form a class of materials with optical, magnetic and electrical properties and can
have various interesting scientific and technological applications. Perovskites
materials will be reported in this work due to present physical and chemical
stability and interesting properties studies. In the case, experimental
investigations associated with theoretical calculations will be based on "ab
initio" guided by the theoretical and computational chemistry based on
CRYSTAL09 program. These theoretical simulations give a powerful
complement to experimental techniques in order to provide structural and
electronic information more detailed to the atomic level. Therefore, this search
aims to study and analyze the synthesis of perovskites by the polymeric
precursor method, perform characterization of the samples by X-ray diffraction
(XRD), Rietveld refinement, Raman spectroscopy, spectroscopy in the UVvisible
region (UV-vis), Transmission Electron Microscopy (TEM),
photoluminescence spectroscopy (PL) and a computational theoretical study.
The theoretical modeling will be developed using computational methods ab
initio through periodic quantum mechanical method, aiming to provide
information about the structural arrangement, electronic, optical and energy
systems, confirming the experimental data, FL obtaining emission spectra for
CZO doped to 900 °C and 1000 °C pure, as well as density of states diagrams
band structure and charge density
Descrição
Palavras-chave
CaZrO3, Ab Initio, Fotoluminescência, Photoluminescence
Citação
OLIVEIRA, M. C. Estudo experimental e mecânico quântico “ab initio” para investigar as propriedades estruturais e eletrônicas do zirconato de cálcio. 2015. 97 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Catalão, 2015.