Pressure-induced isostructural electronic topological transitions in 2H-MoTe2: x-ray diffraction and first-principles study

Bera, A and Singh, A and Gupta, SN and Glazyrin, K and Muthu, DVS and Waghmare, UV and Sood, AK (2020) Pressure-induced isostructural electronic topological transitions in 2H-MoTe2: x-ray diffraction and first-principles study. In: Journal of Physics Condensed Matter, 33 (6).

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Abstract

Synchrotron x-ray diffraction measurements on powder 2H-MoTe2 (P63/mmc) up to �46 GPa have been performed along with first-principles based density functional theoretical analysis to probe the isostructural transition in low pressure regime and two electronic topological transitions (ETT) of Lifshitz-type in high pressure regime. The low pressure isostructural transition at �7 GPa is associated with the lattice parameter ratio c/a anomaly and the change in the compressibility of individual layers. The pressure dependence of the volume by linearizing the Birch-Murnaghan equation of state as a function of Eulerian strain shows a clear change of the bulk modulus at the ETT pressure of �20 GPa. The minimum of c/a ratio around 32 GPa is associated with the change in topology of electron pockets marked as second ETT of Lifshitz-type. We do not observe any structural transition up to the maximum applied pressure of �46 GPa under quasi-hydrostatic condition. © 2021 IOP Publishing Ltd.

Item Type:	Journal Article
Publication:	Journal of Physics Condensed Matter
Publisher:	IOP Publishing Ltd
Additional Information:	Copyright to this article belongs to IOP Publishing Ltd
Keywords:	Density functional theory; Equations of state of solids; Lattice constants; Molybdenum compounds; Tellurium compounds; Topology; X ray diffraction, Birch-Murnaghan equation of state; Electronic topological transition; First-principles study; Hydrostatic conditions; Iso-structural transition; Lattice-parameter ratio; Structural transitions; Synchrotron x ray diffraction, Phosphorus compounds
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	07 Jan 2021 11:15
Last Modified:	07 Jan 2021 11:15
URI:	http://eprints.iisc.ac.in/id/eprint/67193

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