High-Throughput Computation of ab initio Raman Spectra for Two-Dimensional Materials.

ABSTRACT: Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this work, we present an automatic computational workflow for Raman spectra using all-electron density functional perturbation theory. Utilizing this workflow, we have successfully completed the Raman spectra calculation for 3504 different two-dimensional materials, with the resultant data saved in a data repository.

SUBMITTER: Li G 

PROVIDER: S-EPMC11880192 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature