Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
| dc.contributor.author | Barboza, Carlos Antonio | |
| dc.contributor.author | Henriques, J.M. | |
| dc.contributor.author | Albuquerque, E.L. | |
| dc.contributor.author | Fulco, U.L. | |
| dc.contributor.author | Moreira, E. | |
| dc.date.accessioned | 2018-06-19T14:03:24Z | |
| dc.date.available | 2018-06-19T14:03:24Z | |
| dc.date.issued | 2015-01 | |
| dc.description.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. | pt_BR |
| dc.identifier.citation | 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. | pt_BR |
| dc.identifier.doi | https://doi.org/10.1016/j.jpcs.2014.08.003 | |
| dc.identifier.issn | 0022-3697 | |
| dc.identifier.uri | https://repositorio.ufrn.br/jspui/handle/123456789/25461 | |
| dc.language | eng | pt_BR |
| dc.publisher | Elsevier | pt_BR |
| dc.rights | Acesso Aberto | pt_BR |
| dc.subject | Semiconductor | pt_BR |
| dc.subject | Ab initio calculations | pt_BR |
| dc.subject | Raman spectroscopy | pt_BR |
| dc.subject | Electronic structure | pt_BR |
| dc.subject | Optical properties | pt_BR |
| dc.title | Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2 | pt_BR |
| dc.type | article | pt_BR |
Arquivos
Pacote Original
1 - 1 de 1
Nenhuma Miniatura disponível
- Nome:
- StructuralOptoelectronicInfrared_Barboza_2015.pdf
- Tamanho:
- 685.09 KB
- Formato:
- Adobe Portable Document Format
Nenhuma Miniatura disponível
Licença do Pacote
1 - 1 de 1
Nenhuma Miniatura disponível
- Nome:
- license.txt
- Tamanho:
- 1.71 KB
- Formato:
- Item-specific license agreed upon to submission
Nenhuma Miniatura disponível