Ni thin-films on Pd surfaces and effects of oxygen adsorption: Ab-initio study of structures, electronic properties, magnetic anisotropy

Abstract

We report first-principles electronic structure calculations of the structural, electronic, and magnetic properties of model epitaxial layers consisting of nickel (Ni) atomic layers deposited on palladium (Pd) substrate, i.e., Ni(001)m∣Pd(001)n where m=1,2,6 and n=3,10, are layer thicknesses. We also investigate the effect of oxygen adsorption on the calculated properties. We found variation in magnetization of between ≈0.6μB to 1.00 μB across the nickel layers. Also, finite magnetic moments albeit of small values of between 0.2 μB and 0.3 μB is found on the Pd at the interface. This magnetic moment on an otherwise non-magnetic Pd atoms has been adduced to interfacial strain due to lattice mismatch between the Ni and Pd layers at the Ni|Pd interface. The effect of adsorbed oxygen on the Nim∣Pdn is that it increases the magnetic moment on the nickel layers. Also, regarding the magnitude of magnetic anisotropy energy (MAE), we found a high perpendicular values of 1.63 meV and 1.37 meV per unit cell respectively for Nim∣Pd10 (m=2,6) which are relatively higher than those reported for other transition metal epitaxial layers. However, the presence of oxygen atom on the Ni∣Pd changes the direction and magnitude of MAE. Indeed, O adsorption favours or enhances in-plane magnetization direction depending on the thickness of the Ni layers for a fixed Pd thickness. Plots of local density of states (LDOS) which include the effect of spin–orbit coupling (SOC), show that in the case of Ni∣Pd having perpendicular MAE, there appears a new SOC-induced electronic states below and above the Fermi level. These states appears to stabilize this type of magnetic anisotropy. On the other hand, in-plane MAE is characterized by SOC-induced localized states below the Fermi level (EF) as well as the lowering of the DOS at the EF. Our work explores the physical, magnetic and electronic properties that may be useful in designing Ni∣Pd-based superlattices for magnetic or spintronic applications.