Publication: Modelagem e Simulação Computacional das propriedades estruturais, eletrônicas e constantes elásticas do ZnO
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Date
2009
Authors
Advisor
Sambrano, Julio Ricardo 
Coadvisor
Graduate program
Undergraduate course
Química - FC
Journal Title
Journal ISSN
Volume Title
Publisher
Universidade Estadual Paulista (Unesp)
Type
Undergraduate thesis
Access right
Acesso aberto
Abstract
The 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 methodology
Description
Language
Portuguese
Citation
MARANA, 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.
