Sambrano, Julio Ricardo [UNESP]Marana, Naiara Letícia [UNESP]2015-03-232015-03-232009MARANA, Naiara Letícia. Modelagem e Simulação Computacional das propriedades estruturais, eletrônicas e constantes elásticas do ZnO. 2009. . Trabalho de conclusão de curso (licenciatura - Química) - Universidade Estadual Paulista, Faculdade de Ciências, 2009.http://hdl.handle.net/11449/119802The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodologyporÓxido de zincoÓxido de zinco - Propriedades elétricasÓxido de zinco - Propriedades mecânicasSimulação por computadorHartree-Fock, Aproximação deFuncionais de densidadeZinc oxideDensity functionalsHartree-Fock approximationTrabalho de conclusão de cursoAcesso aberto000685301marana_nl_tcc_bauru.pdf6284168579617066