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Comment on 'Parametrization of Stillinger-Weber potential based on a valence force field model: application to single-layer MoS2 and black phosphorus'

Authors :
Daniel Midtvedt
Alexander Croy
Source :
Nanotechnology
Publication Year :
2016

Abstract

We compare the simplified valence-force model for single-layer black phosphorus with the original model and recent ab initio results. Using an analytic approach and numerical calculations we find that the simplified model yields Young's moduli that are smaller compared to the original model and are almost a factor of two smaller than ab initio results. Moreover, the Poisson ratios are an order of magnitude smaller than values found in the literature.

Details

ISSN :
13616528
Volume :
27
Issue :
23
Database :
OpenAIRE
Journal :
Nanotechnology
Accession number :
edsair.doi.dedup.....4b02c07c65b3a8b1a42feaebfd09ef06