Propriedades eletrônicas, estruturais e constantes elásticas do ZnO

Marana, Naiara Letícia [UNESP]; Sambrano, Julio Ricardo [UNESP]; Souza, Aguinaldo Robinson de [UNESP]

Propriedades eletrônicas, estruturais e constantes elásticas do ZnO

Arquivos

S0100-40422010000400009.pdf (891.71 KB)

Data

2010-01-01

Autores

Marana, Naiara Letícia

Sambrano, Julio Ricardo

Souza, Aguinaldo Robinson de

Editor

Sociedade Brasileira de Química

Tipo

Artigo

Direito de acesso

Acesso aberto

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.