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

Abstract

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 l B is demonstrated in extended two-dimensional carbon networks of NC 6 and NC 12 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.