Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
Loading...
External sources
External sources
Date
Advisor
Coadvisor
Graduate program
Undergraduate course
Journal Title
Journal ISSN
Volume Title
Publisher
Sociedade Brasileira de Química
FapUNIFESP (SciELO)
FapUNIFESP (SciELO)
Type
Article
Access right
Acesso aberto
External sources
External sources
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
Química Nova. Sociedade Brasileira de Química, v. 33, n. 4, p. 810-815, 2010.
