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The Vibrational and Thermodynamic Properties of CsPbI(3) Polymorphs: An Improved Description Based on the SCAN meta-GGA Functional
[Image: see text] We report the vibrational and thermodynamic properties of four known CsPbI(3) polymorphs in the framework of the density functional theory. We compare the recently introduced strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) wit...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8397336/ https://www.ncbi.nlm.nih.gov/pubmed/34251837 http://dx.doi.org/10.1021/acs.jpclett.1c01798 |