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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ri-123456789-254612021-11-11T19:03:38Z Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2 Barboza, Carlos Antonio Henriques, J.M. Albuquerque, E.L. Fulco, U.L. Moreira, E. Semiconductor Ab initio calculations Raman spectroscopy Electronic structure Optical properties 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. 2018-06-19T14:03:24Z 2018-06-19T14:03:24Z 2015-01 article 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. 0022-3697 https://repositorio.ufrn.br/jspui/handle/123456789/25461 https://doi.org/10.1016/j.jpcs.2014.08.003 eng Acesso Aberto application/pdf Elsevier |
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Repositório Institucional |
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RI - UFRN |
| language |
eng |
| topic |
Semiconductor Ab initio calculations Raman spectroscopy Electronic structure Optical properties |
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Semiconductor Ab initio calculations Raman spectroscopy Electronic structure Optical properties Barboza, Carlos Antonio Henriques, J.M. Albuquerque, E.L. Fulco, U.L. Moreira, E. Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2 |
| description |
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. |
| format |
article |
| author |
Barboza, Carlos Antonio Henriques, J.M. Albuquerque, E.L. Fulco, U.L. Moreira, E. |
| author_facet |
Barboza, Carlos Antonio Henriques, J.M. Albuquerque, E.L. Fulco, U.L. Moreira, E. |
| author_sort |
Barboza, Carlos Antonio |
| title |
Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2 |
| title_short |
Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2 |
| title_full |
Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2 |
| title_fullStr |
Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2 |
| title_full_unstemmed |
Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2 |
| title_sort |
structural, optoelectronic, infrared and raman spectra from first principles calculations of γ-cd(oh)2 |
| publisher |
Elsevier |
| publishDate |
2018 |
| url |
https://repositorio.ufrn.br/jspui/handle/123456789/25461 https://doi.org/10.1016/j.jpcs.2014.08.003 |
| work_keys_str_mv |
AT barbozacarlosantonio structuraloptoelectronicinfraredandramanspectrafromfirstprinciplescalculationsofgcdoh2 AT henriquesjm structuraloptoelectronicinfraredandramanspectrafromfirstprinciplescalculationsofgcdoh2 AT albuquerqueel structuraloptoelectronicinfraredandramanspectrafromfirstprinciplescalculationsofgcdoh2 AT fulcoul structuraloptoelectronicinfraredandramanspectrafromfirstprinciplescalculationsofgcdoh2 AT moreirae structuraloptoelectronicinfraredandramanspectrafromfirstprinciplescalculationsofgcdoh2 |
| _version_ |
1773957696972652544 |