Magnetic properties of transition-metal atomic monolayer in nickel supercell: Density functional theory and Monte Carlo simulation

An extensive description of the magnetic properties of the 3d, 4d, and 5d transition-metal (TM) atomic mono -layers sandwiched in pure nickel Ni/TM/Ni is presented using density functional theory (DFT) and Monte Carlo simulation (MC). The supercell method is used to model the Ni/TM/Ni structure where the unit cell is repeated along the z-axis. The magnetic properties of nickel can be modified by adding different TM monolayers. The perpendicular magnetocrystalline anisotropy energy (EMCA) has the greatest value for Ni/Pt/Ni sandwich fol-lowed by Ni/W/Ni, while the highest in-plane EMCA belongs to Ni/Ir/Ni and Ni/La/Ni sandwiches. The effect of substitution the TM monolayer on the exchange interactions extends up to the third layer from the TM mono -layer. The resulted Curie temperature (Tc) relative to pure Ni is increased for some of the Ni/3d/Ni sandwiches and decreased for all Ni/4d/Ni and Ni/5d/Ni sandwiches.

Automated summary

The magnetic properties of 3d, 4d, and 5d transition-metal atomic mono-layers sandwiched in pure nickel were studied using DFT and MC methods. It was found that these transition metals can modify the magnetic properties of nickel, and the perpendicular and in-plane magnetocrystalline anisotropy energies show variations. The substitution effect of TM monolayers on exchange interactions extends to the third layer, and the Curie temperature changes depending on the TM and sandwich structure.