Articles with "fully initio" as a keyword



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Thermoelectric properties of the SnS monolayer: Fully ab initio and accelerated calculations

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Published in 2021 at "Journal of Applied Physics"

DOI: 10.1063/5.0058125

Abstract: An energetic and dynamical stability analysis of five candidate structures—hexagonal, buckled hexagonal, litharge, inverted litharge, and distorted-NaCl—of the SnS monolayer is performed using density functional theory. The most stable is found to be a highly… read more here.

Keywords: thermoelectric properties; monolayer; sns monolayer; properties sns ... See more keywords