First-Principle Studies of the Vibrational Properties of Carbonates under Pressure

Using the density functional theory with the hybrid functional B3LYP and the basis of localized orbitals of the CRYSTAL17 program code, the dependences of the wavenumbers of normal long-wave ν vibrations on the P(GPa) pressure ν(cm(−1)) = ν(0) + (dv/dP)·P + (d(2)v/dP(2))·P and structural parameters...

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Detalles Bibliográficos
Autores principales: Zhuravlev, Yurii N., Atuchin, Victor V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8197213/
https://www.ncbi.nlm.nih.gov/pubmed/34073821
http://dx.doi.org/10.3390/s21113644

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8197213/
https://www.ncbi.nlm.nih.gov/pubmed/34073821
http://dx.doi.org/10.3390/s21113644

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