Robust Ferromagnetism in Hexagonal Honeycomb Transition Metal Nitride Monolayer

Abstract

Two-dimensional intrinsic magnetic materials with high Curie temperature are promising candidates for next-generation spintronic devices. In this work, we design two kinds of two-dimensional transition metal nitrides, VN2 and FeN2, both with a hexagonal honeycomb lattice. Based on the formation energy, and phonon spectra calculations as well as the molecular dynamics simulations, their structural stability is demonstrated. Then, we determine the ferromagnetic ground states of VN2 and FeN2 monolayers through the energy calculations, and the Curie temperatures of 222 K and 238 K are estimated by solving the Heisenberg model using the Monte Carlo simulation method. Hence, the VN2 and FeN2 monolayers are demonstrated to be new two-dimensional ferromagnetic materials with high temperature ferromagnetism or large-gap half-metallicity.

Keywords

• ferromagnetism
• two-dimensional materials
• first-principles calculations
• electronic structure
• Curie temperature