Pressure-induced 1T to 3R structural phase transition in metallic VSe2: X-ray diffraction and first-principles theory

@inproceedings{Pal2021Pressureinduced1T,
  title={Pressure-induced 1T to 3R structural phase transition in metallic VSe2: X-ray diffraction and first-principles theory},
  author={Srishti Pal and Koyendrila Debnath and S. Gupta and L. Harnagea and D. Muthu and U. Waghmare and A. Sood},
  year={2021}
}
We study pressure-induced structural evolution of vanadium diselenide (VSe2), a 1T polymorphic member of the transition metal di-chalcogenide (TMD) family using synchrotron-based powder X-ray diffraction (PXRD) and first-principles density functional theory (DFT). Our XRD results reveal anomalies at P ∼4 GPa in c/a ratio, V-Se bond length and Se-V-Se bond angle signalling an isostructural transition. This is followed by a first order structural transition from 1T (space group P3̄m1 ) phase to a… Expand
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