Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
Contribuinte(s) |
Universidade Estadual Paulista (UNESP) |
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Data(s) |
20/05/2014
20/05/2014
01/01/2010
|
Resumo |
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) 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. |
Formato |
810-815 |
Identificador |
http://dx.doi.org/10.1590/S0100-40422010000400009 Química Nova. Sociedade Brasileira de Química, v. 33, n. 4, p. 810-815, 2010. 0100-4042 http://hdl.handle.net/11449/27618 10.1590/S0100-40422010000400009 S0100-40422010000400009 WOS:000278322500009 S0100-40422010000400009.pdf |
Idioma(s) |
por |
Publicador |
Sociedade Brasileira de Química |
Relação |
Química Nova |
Direitos |
openAccess |
Palavras-Chave | #zinc oxide #periodic calculation #elastic constants |
Tipo |
info:eu-repo/semantics/article |