Origin of the Magnetic-Optical Properties of Palladium Compounds, an Ab Intio Study

Abstract

The structural, magnetic, and magneto-optical properties of the PdM (M=Fe, Co, Ni) alloy are investigated using first-principles calculations with the exciting code. The study employs the full potential linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT). The exchange-correlation energy is described in the generalized gradient approximation developed by Perdew-Burke-Ernzerhof (PBE-GGA). The calculated lattice parameters are in good agreement with theoretical and experimental results. The magnetic properties reveal a ferromagnetic stability phase for all compounds. Additionally, the total (TDOS) and partial (PDOS) density of states, along with the band structure, indicate that PdM (M = Fe, Co, Ni) exhibits metallic behavior. The total and local magnetic moments are investigated. We conducted a study on the polar magneto-optical Kerr effect and calculated Kerr spectra. The microscopic origins of the peaks found in Kerr's angle are interpreted as interband transitions, primarily arising from the states (d to d) in the PdNi and (S to d) in the PdFe and PdCo alloys.