Structural and magnetic properties of MnPd/Fe grown on MgO(100) substrate: Ab initio studies.

Structural and magnetic properties of ultrathin films MnPd/Fe grown on MgO(001) are investigated using a self-consistent pseudopotential plane waves method based on density functional theory in the Perdew–Burke–Ernzerhof generalized gradient approximation. The results obtained reveal the presence of an antiferromagnetic coupling between successive Mn [100] rows, combined with a ripple where Mn outward atoms exhibit a positive magnetic moment, in the case of Mn overlayer on Fe/MgO(001). In the case of MnPd monolayer ordered alloy, the c (2 × 2) structure formation is more favorable than the p (1 × 2) one, exhibiting a ferromagnetic coupling between Mn neighbor atoms with a positive induced ferromagnetic moment on Pd atoms. Pd atoms are pushed outward. For 1-ML Mn x Pd 1 − x on Fe/MgO, the Mn absolute mean magnetization per atom increases as x coverage increases, whereas the Pd mean induced magnetic moment decreases. For systems alternating Mn and Pd monolayers on Fe/MgO(001), a complex magnetic structure is shown on Mn monolayers: changing from Mn neighboring antiferromagnetic coupling to Mn [010] rows antiferromagnetic behavior. The correlation is made between the electronic structure and the magnetic properties, by comparing filled with partially filled components (Pd, Mn and Fe) d -bands. The magnetization easy-axis changes between the in-plane and the out-of-plane orientations from Fe/MgO to MnPd/Fe/MgO systems. [ABSTRACT FROM AUTHOR]