1. Universidade Federal do Rio Grande do Norte
2. Centro de Biociências
3. DBF - Departamento de Biofísica e Farmacologia
4. CB - DBF - Artigos publicados em periódicos

Título:	Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
Autor(es):	Barboza, Carlos Antonio Henriques, J.M. Albuquerque, E.L. Fulco, U.L. Moreira, E.
Palavras-chave:	Semiconductor;Ab initio calculations;Raman spectroscopy;Electronic structure;Optical properties
Data do documento:	Jan-2015
Editor:	Elsevier
Referência:	BARBOZA, Carlos Antonio et al. Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2. Journal of Physics and Chemistry of Solids, v. 76, p. 45-50, 2015. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022369714001942>. Acesso em: 04 abr. 2018.
Resumo:	Wehaveinvestigatedthephysicalpropertiesofthecadmiumhydroxidepolymorph γ-Cd(OH)2 using density-functional theory(DFT)consideringboththelocaldensityandgeneralizedgradientapproxima- tions, LDAandGGA,respectively.Theelectronicbandstructure,theelectronicdensityofstates,the dielectric functionandtheopticalabsorptionarecalculated.Acomparisonrevealsgoodagreementof the calculatedlatticeparameterswithexperimentalresults.Adirectbandgap EðΓ-ΓÞ ¼ 1:70 eV (1.53eV)wasobtainedwithintheGGA(LDA)levelofcalculation.Thevibrationalnormalmodesaswell as the Raman and infrared spectraof γ-Cd(OH)2 were obtained and assigned.
URI:	https://repositorio.ufrn.br/jspui/handle/123456789/25461
ISSN:	0022-3697
Aparece nas coleções:	CB - DBF - Artigos publicados em periódicos

Os itens no repositório estão protegidos por copyright, com todos os direitos reservados, salvo quando é indicado o contrário.