Spin-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.

中文翻译：

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CrN(111)表面闪锌矿MnN生长初始阶段的自旋耦合

通过自旋极化第一性原理计算来研究 CrN（111）表面上 MnN 生长的结构、电子和磁性特性。考虑了锰沉积原子和基底之间的不同磁性配置。 H3 位点是最有利于采用和合并案例的位点，并且 Mn 自旋从顺磁排列转变为反铁磁排列。计算了 Mn 扩散的最小能量路径，显示了基底中的磁性变化。随着 MnN 沉积层数量的增加，我们注意到从四方岩盐到闪锌矿（ZB）结构的结构转变。热力学分析表明，在CrN上生长MnN是可行的。具有额外氮层的 MnN 层的态密度表现出半金属行为，其余结构表现出金属特性。 ZB-MnN 结构具有反铁磁行为和金属特性。磁各向异性能量揭示了随着表面上 MnN 的形成，易磁化轴从面内到面外的转换。这些结果表明 CrN/ZB-MnN 系统可用于反铁磁自旋电子学应用中，作为垂直磁隧道结的制造。