Mestrado em Química - PPGQ

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Navegando Mestrado em Química - PPGQ por Assunto "Ab Initio"

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    Estudo experimental e mecânico quântico “ab initio” para investigar as propriedades estruturais e eletrônicas do zirconato de cálcio
    (Universidade Federal de Goiás, 2015-03-09) Oliveira, Marisa Carvalho de; Gurgel, Maria Fernanda do Carmo; http://lattes.cnpq.br/1245821448123612; Gurgel, Maria Fernanda do Carmo; Silva, Elson Longo da; Barrado, Cristiano Morita
    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