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Pressure-induced to structural phase transition in metallic : X-ray diffraction and first-principles theory

Pal, S and Debnath, K and Gupta, SN and Harnagea, L and Muthu, DVS and Waghmare, UV and Sood, AK (2021) Pressure-induced to structural phase transition in metallic : X-ray diffraction and first-principles theory. In: Physical Review B, 104 (1).

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Official URL: https://doi.org/10.1103/PhysRevB.104.014108


We study pressure-induced structural evolution of vanadium diselenide (), a polymorphic member of the transition metal dichalcogenide (TMD) family, using synchrotron-based powder x-ray diffraction (XRD) and first-principles density functional theory (DFT). Our XRD results reveal anomalies at in the c/a ratio, V-Se bond length, and Se-V-Se bond angle, signaling an isostructural transition. This transition is followed by a first-order structural transition from the (space group ) phase to a (space group phase at due to sliding of adjacent Se-V-Se layers. Both the transitions at and 11 GPa are cognate with associated changes in the Debye-Waller factors not reported so far. We present various scenarios to understand the experimental results within DFT and find that the to transition is captured using spin-polarized calculations with Hubbard correction (), giving a transition pressure of  GPa, close to the experimental value. ©2021 American Physical Society

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: The copyright for this article belongs to American Physical Society
Keywords: Bond length; Calculations; Density functional theory; Transition metals; Vanadium compounds; Vanadium metallography; X ray diffraction, First-principles density functional theory; First-principles theory; Iso-structural transition; Powder X ray diffraction; Structural evolution; Structural phase transition; Structural transitions; Transition metal dichalcogenides, Selenium compounds
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 15 Nov 2021 11:38
Last Modified: 15 Nov 2021 11:38
URI: http://eprints.iisc.ac.in/id/eprint/69663

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