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Keyword: 2D carbon structure

Peculiar magnetic properties of NC6 and NC12 layered compounds from first principles

AbstractIn the context of characterizing nitrogen-poor carbonitrides for different applications, identification of an unusual onset of spin polarization of N(p) states has been shown. A full saturation up to 3 μB is demonstrated in extended two-dimensional carbon networks of NC6 and NC12 hexagonal structures refined based on density functional theory calculations. From establishing the energy–volume equations […]