The crucial role of density functional nonlocality and on-axis CH(3)NH(3) rotation induced I(2) formation in hybrid organic-inorganic CH(3)NH(3)PbI(3) cubic perovskite

Effects of electronic nonlocality in density functional theory study of structural and energetic properties of a pseudocubic CH(3)NH(3)PbI(3) are investigated by considering coherent rotation around C–N axis of a CH(3)NH(3) cation. A number of truly non-local and semi-local exchange correlation dens...

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Detalles Bibliográficos
Autores principales: Klinkla, Rakchat, Sakulsupich, Vichawan, Pakornchote, Teerachote, Pinsook, Udomsilp, Bovornratanaraks, Thiti
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6120889/
https://www.ncbi.nlm.nih.gov/pubmed/30177794
http://dx.doi.org/10.1038/s41598-018-31462-x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6120889/
https://www.ncbi.nlm.nih.gov/pubmed/30177794
http://dx.doi.org/10.1038/s41598-018-31462-x

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