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

Abstract

In the context of characterizing nitrogen poor carbo-nitrides for different applications, identification of an unusual onset of spin polarization of N(p) states has been shown. A full saturation up to 3 Bohr magnetons is demonstrated in extended two-dimensional carbon networks of C6N and C12N 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