Antiferromagnetic two-dimensional transition-metal nitride Co$_2$N$_2$ layer with high N$\rm \acute{\textbf e}$el temperature and Dirac fermions (2503.12413v1)

Abstract: Two-dimensional (2D) transition metal nitrides have a wide prospect of applications in the fields of physics, chemistry, materials, etc. However, 2D transition metal nitrides with strong magnetism, especially high N$\rm \acute{e}$el temperature, are very scarce. Based on the first-principles calculations within the framework of density functional theory, we design two 2D transition-metal nitrides \textit{M}$_2$N$_2$ (\textit{M} = Ti, Co), in which the transition metal atoms and the N atoms form a 2D layer with a wrinkled structure. The structural stability is demonstrated by the cohesive energy, formation energy, elastic constants, phonon spectra and molecular dynamics simulations. Elastic moduli calculations reveal that the mechanical properties of the two structures are anisotropic. Spin-polarized calculations show that Ti$_2$N$_2$ is a 2D ferromagnetic material while Co$_2$N$_2$ is a 2D antiferromagnetic semimetal with a Dirac point at Fermi level. Furthermore, by solveing the Heisenberg model by Monte Carlo method, we discover that the 2D Co$_2$N$_2$ layer is a high-temperature antiferromagnetic material and the N$\rm \acute{e}$el temperature is up to 474 K. Therefore, our findings provide a rare antiferromagnetic 2D material with both high critical temperature and Dirac Fermions.