A database of computed Raman spectra of inorganic compounds with accurate hybrid functionals.
Sci Data
; 11(1): 105, 2024 Jan 22.
Article
en En
| MEDLINE
| ID: mdl-38253529
ABSTRACT
Raman spectroscopy is widely applied in identifying local structures in materials, but the interpretation of Raman spectra is non-trivial. An accurate computational database of reference spectra calculated with a consistent level of theory can significantly aid in interpreting measured Raman spectra. Here, we present a database of Raman spectra of inorganic compounds calculated with accurate hybrid functionals in density functional theory. Raman spectra were obtained by calculating dynamical matrices and polarizability tensors for structures from the Inorganic Crystal Structure Database. The calculated Raman spectra and other phonon properties (e.g., infrared spectra) are stored in a MongoDB database publicly shared through a web application. We assess the accuracy of our Raman calculations by statistically comparing ~80 calculated spectra with an existing experimental Raman database. To date, the database contains 161 compounds and is continuously growing as we add more materials computed with our automated workflow.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Sci Data
Año:
2024
Tipo del documento:
Article
País de afiliación:
Singapur
Pais de publicación:
Reino Unido