First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces
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DOI: 10.1016/j.commatsci.2017.03.023
Abstract: From first-principles calculations, we perform a systematic study of the stoichiometric surface morphology of NaF, MgF2 and CaF2 and the associated stability, charge transfer and defective properties. Given the geometries of their low index surfaces,… read more here.
Keywords: defective properties; investigation geometries; principles investigation; first principles ... See more keywords