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PBEsol/HSE functional: a promising candidate for vanadium dioxide (B) characterization
A VO(2)(B) polymorph has been thoroughly investigated by means of density functional theory (DFT) calculations to evaluate the structure, Raman spectrum, cohesive energy, phonon band structure, an delectronic and optical properties. Among the computed Raman modes, eight of them have been assigned to...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9623555/ https://www.ncbi.nlm.nih.gov/pubmed/36349030 http://dx.doi.org/10.1039/d2ra04322j |