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

In 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 of states in both compounds assuming spin-degenerate (non-spin-polarized) and spin-polarized configurations,the ground state is identified as ferromagnetic. the variation of magnetization with volume points to strongly ferromagnetic behavior. © 2018,the author(s).