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...

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Detalles Bibliográficos
Autores principales: Mohebbi, Elaheh, Pavoni, Eleonora, Mencarelli, Davide, Stipa, Pierluigi, Pierantoni, Luca, Laudadio, Emiliano
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9623555/
https://www.ncbi.nlm.nih.gov/pubmed/36349030
http://dx.doi.org/10.1039/d2ra04322j

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