A in-plane biaxial strain tunable electronic structures and magnetic properties of Fe2C monolayer

This work intends to study the effect of a in-plane biaxial strain (ε) on the electronic structures and magnetic properties of monolayer Fe2C by first-principles calculation. The unstrained and strained Fe2C monolayer is thermally, dynamically, and mechanically stable, and unstrained Fe2C monolayer is ferromagnetic metal with the Curie temperature (TC) of 510 K. Introducing the tensile strain, the magnetic moments, spin polarization and magnetic anisotropy energy (MAE) can be significantly enhanced. Furthermore, a phase transition from ferromagnetic to antiferromagnetic ordering occurs at the ε of 12%, −10%. Especially, the result of Monte Carlo simulations demonstrates that the TC decreases with strain and Néel temperature TN increases with the tensile strain. A tensile strain applied on Fe2C monolayer with the value less than 8% facilitates the enhancement of MAE and spin polarization, and maintaining the TC above room temperature. This study provides a theoretical guide for the application of monolayer Fe2C in spintronic devices, and provides a basis for tuning the physical properties to two-dimensional MXene materials.