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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| 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 |