Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
Wehaveinvestigatedthephysicalpropertiesofthecadmiumhydroxidepolymorph γ-Cd(OH)2 using density-functional theory(DFT)consideringboththelocaldensityandgeneralizedgradientapproxima- tions, LDAandGGA,respectively.Theelectronicbandstructure,theelectronicdensityofstates,the dielectric functionandtheopt...
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Principais autores: | , , , , |
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Formato: | article |
Idioma: | eng |
Publicado em: |
Elsevier
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Assuntos: | |
Endereço do item: | https://repositorio.ufrn.br/jspui/handle/123456789/25461 https://doi.org/10.1016/j.jpcs.2014.08.003 |
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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. |
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