Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
Carregando...
Data
2010-01-01
Autores
Marana, Naiara Letícia [UNESP]
Sambrano, Julio Ricardo [UNESP]
Souza, Aguinaldo Robinson de [UNESP]
Título da Revista
ISSN da Revista
Título de Volume
Editor
Sociedade Brasileira de Química
Resumo
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.
Descrição
Palavras-chave
zinc oxide, periodic calculation, elastic constants
Como citar
Química Nova. Sociedade Brasileira de Química, v. 33, n. 4, p. 810-815, 2010.