A database of computed Raman spectra of inorganic compounds with accurate hybrid functionals.

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 calculation

SUBMITTER: Li Y 

PROVIDER: S-EPMC10803741 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature