Abstract
AbstractSpin‐polarized first‐principles calculations are carried out to study the structural, electronic, and magnetic properties of the MnN growth on the CrN (111) surface. Different magnetic configurations between Mn‐deposited atoms and the substrate are considered. The H3 site is the most favorable site for the adoption and incorporation cases and the Mn spins switch from paramagnetic to antiferromagnetic arrangement. The minimum energy pathway for the Mn diffusion is calculated, showing magnetic modifications in the substrate. A structural transition from tetragonal rock‐salt to zinc‐blende (ZB) structure as the number of MnN deposited layers increases is noticed. Thermodynamic analysis demonstrates that the growth of MnN on CrN is feasible. The density of states for an MnN layer with an extra nitrogen layer shows a half‐metallic behavior and the remaining structures exhibit a metallic character. The ZB‐MnN structures have an antiferromagnetic behavior with a metallic character. Magnetic anisotropy energies reveal a switching of easy magnetization axis, from in‐plane to out‐of‐plane with the formation of MnN on the surface. These results suggest that the CrN/ZB‐MnN system may be employed in antiferromagnetic spintronics applications as the fabrication of perpendicular magnetic tunnel junctions.
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