Tuning the magnetic properties of Zr2N MXene by biaxial strain

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 (T-c) is about 470 K for the strain-free Zr2N MXene, indicating that the antiferromagnetic ordering can be robust and maintained at room temperature. The T-c of antiferromagnetic states begins to decrease once the strain is exerted. As the FM ordering is favored, however, the T-c then increases with the applied strain. Under 8% tensile strain, the T-c 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 mu eV per Zr atom), mainly resulting from the spin orbit interactions between occupied and unoccupied p(x)/p(y) states of Zr atoms. All these tunable and appealing properties make Zr2N MXene desirable for spintronic applications.

Automated summary

The magnetic properties of Zr2N MXene are affected by strain, with a transition from antiferromagnetic to ferromagnetic states observed with strain exceeding 4%. The critical temperature decreases with strain for antiferromagnetic states but increases for ferromagnetic states. Additionally, both the easy-axis orientation and magnetic anisotropy energy of Zr2N MXene fluctuate with strain.