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

TL;DR

This study uses first-principles calculations to reveal that layered C6N and C12N compounds exhibit strong ferromagnetism with significant spin polarization, highlighting their potential for magnetic applications.

Contribution

It demonstrates, for the first time, the ferromagnetic ground state and high saturation magnetization in C6N and C12N layered compounds through density functional theory.

Findings

Full saturation magnetization up to 3 Bohr magnetons.

Identification of ferromagnetic ground state.

Strong ferromagnetic behavior with volume variation.

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