Magnetism and magnetic properties of 3d transition metal monolayer on Pd(1 0 0)

Abstract

First-principles calculations based on density functional theory (DFT) are utilized to examine the effect of 3d transition metal (TM) monolayer on the Pd (001) substrate. Four transition metal (Cr, Mn, Fe, and Co) monolayers are investigated in the middle of a 1 × 1 × 7face-centered cubic supercell. Two different structures are considered, one with the TM monolayer sandwiched between the Pd atoms in the supercell creating a substrate-cap structure (Pd/TM/Pd), while the other structure is left uncapped (Pd/TM). We found that the magnetocrystalline anisotropy energy of the (Pd/TM/Pd) structure is more significant than the uncapped structure (Pd/TM). Furthermore, the ground state of the Cr and Mn monolayers is antiferromagnetic, while the ferromagnetic ordering is the ground state for the Fe and Co monolayers. In addition, magnetic moments, anisotropy field, and maximum energy products are studied.