Tuning the magnetic properties of Zr2N MXene by biaxial strain

Abstract The effects of strain on the magnetic properties of Zr2N MXene have been investigated by the first-principles calculations. The ground state of strain-free Zr2N MXene is intrinsically antiferromagnetic. However, the magnetic state of Zr2N MXene tends to be ferromagnetic when the applied strain is higher than 4%. The transition of magnetic orderings from antiferromagnetism to ferromagnetism under tensile strains can be understood from the Stoner criterion. Besides, the critical temperature (Tc) is about 470 K for the strain-free Zr2N MXene, indicating that the antiferromagnetic ordering can be robust and maintained at room temperature. The Tc of antiferromagnetic states begins to decrease once the strain is exerted. As the FM ordering is favored, however, the Tc then increases with the applied strain. Under 8% tensile strain, the Tc comes to room temperature (300 K). In addition, both the orientation of easy-axis and the magnetic anisotropy energy (MAE) of Zr2N MXene fluctuate with the strain. At the strain of 2%, the MAE reaches the largest (203 μeV per Zr atom), mainly resulting from the spin-orbit interactions between occupied and unoccupied px/py states of Zr atoms. All these tunable and appealing properties make Zr2N MXene desirable for spintronic applications.