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 functionandtheoptica...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2015 |
| País: | Brasil |
| Institución: | Universidade Federal do Rio Grande do Norte (UFRN) |
| Repositorio: | Repositório Institucional da UFRN |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.ufrn.br:123456789/25461 |
| Acceso en línea: | https://repositorio.ufrn.br/jspui/handle/123456789/25461 https://doi.org/10.1016/j.jpcs.2014.08.003 |
| Access Level: | acceso abierto |
| Palabra clave: | Semiconductor Ab initio calculations Raman spectroscopy Electronic structure Optical properties |
| Sumario: | 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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