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Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2

Abstract : A set of structural properties of liquid GeSe2 are calculated by using first-principles molecular dynamics and including, for the first time, van der Waals dispersion forces. None of the numerous atomic-scale simulations performed in the past on this prototypical disordered network-forming material had ever accounted for dispersion forces in the expression of the total energy. For this purpose, we employed either the Grimme-D2 or the maximally localized Wannier function scheme. We assessed the impact of dispersion forces on properties such as partial structure factors, pair correlation functions, bond angle distribution, and number of corner vs edge sharing connections. The maximally localized Wannier function scheme is more reliable than the Grimme-D2 scheme in reproducing existing first-principles results. In particular, the Grimme-D2 scheme worsens the agreement with experiments in the case of the Ge-Ge pair correlation function. Our study shows that the impact of dispersion forces on disordered chalcogenides has to be considered with great care since it cannot be necessarily the same when adopting different recipes.
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https://hal.archives-ouvertes.fr/hal-02349387
Contributor : Guido Ori Connect in order to contact the contributor
Submitted on : Tuesday, January 18, 2022 - 12:49:45 PM
Last modification on : Tuesday, April 5, 2022 - 9:50:04 AM

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Évelyne Martin, Assil Bouzid, Guido Ori, Mauro Boero, Carlo Massobrio. Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2. Journal of Chemical Physics, American Institute of Physics, 2017, 147 (4), pp.044504. ⟨10.1063/1.4986166⟩. ⟨hal-02349387⟩

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