DFT file of "Intrinsic Raman fingerprints of self-intercalated van der Waals tellurides"
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This repository contains the VASP input files used for the density functional theory (DFT) calculations of CrTe2 and its intercalated phases (trigonal Cr1.25Te2, monoclinic Cr1.25Te2, and Cr1.5Te2), including phonon dispersion (Phonopy), and Raman intensity calculations based on the finite-difference dielectric tensor approach. See the accompanying README for details on directory structure and usage.
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Zenodo创建时间：
2026-07-20
