Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS2, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict a structural transition. Free mutual sliding of layers takes place at this transition, the original 2Hc stacking changing to a 2Ha stacking typical of 2H-NbSe2, an event explaining for the first time previously mysterious X-ray diffraction and Raman spectroscopy data. Phonon and electron phonon calculations suggest that pristine MoS2, once metallized, will require ultrahigh pressures in order to develop superconductivity.

Structure change, layer sliding, and metallization in high-pressure MoS2 / Hromadova, Liliana; Martonak, Roman; Tosatti, Erio. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 87:14(2013), pp. 1-6. [10.1103/PhysRevB.87.144105]

Structure change, layer sliding, and metallization in high-pressure MoS2

Tosatti, Erio
2013-01-01

Abstract

Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS2, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict a structural transition. Free mutual sliding of layers takes place at this transition, the original 2Hc stacking changing to a 2Ha stacking typical of 2H-NbSe2, an event explaining for the first time previously mysterious X-ray diffraction and Raman spectroscopy data. Phonon and electron phonon calculations suggest that pristine MoS2, once metallized, will require ultrahigh pressures in order to develop superconductivity.
2013
87
14
1
6
144105
https://arxiv.org/abs/1301.0781
Hromadova, Liliana; Martonak, Roman; Tosatti, Erio
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/30019
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