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Shell model extension to the valence force field: application to single-layer black phosphorus

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Abstract

We propose an extension of the traditional valence force field model to allow for the effect of electronic polarization to be included in the inter-atomic potential. Using density functional theory as a reference, this model is parameterized for the specific case of single-layer black phosphorus by fitting the phonon dispersion relation over the entire Brillouin zone. The model is designed to account for the effect of induced dipole interaction on the long-wavelength (|[q with combining right harpoon above (vector)]| → 0) modes for the case of homopolar covalent crystals. We demonstrate that the near Γ-point frequencies of the IR-active modes are substantially damped by the inclusion of the induced dipole interaction, in agreement with experiment. The fitting procedure outlined here allows for this model to be adapted to other materials, including but not limited to two-dimensional crystals.

Graphical abstract: Shell model extension to the valence force field: application to single-layer black phosphorus

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Publication details

The article was received on 20 Sep 2018, accepted on 21 Nov 2018 and first published on 21 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP05923C
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article
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    Shell model extension to the valence force field: application to single-layer black phosphorus

    N. W. Hackney, D. Tristant, A. Cupo, C. Daniels and V. Meunier, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C8CP05923C

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