Electronic properties and quantitative mapping of magnetic moments of rare-earth hard magnet SmCo5: First principles computations and inelastic scattering

Looking at the limitations of neutron spectroscopy in exploring properties of rare earth hard magnet SmCo ₅, inelastic scattering for charge and magnetic Compton profiles are attempted. The experimental momentum densities using 661.65 keV γ-ray energy are compared with the theoretical Compton profiles (CPs) deduced using linear combination of atomic orbitals (LCAO) with different exchange and correlation potentials and also spin polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) calculations. The anisotropies in the computed CPs, along the principal directions, show high momentum densities along the c-axis [00.1] of SmCo ₅ than [10.0] and [11.0] directions. An overall better agreement of CP computed using LCAO-GGA and that from experiment is observed which shows more appropriateness of GGA-PBE scheme for the exchange and correlation energies for SmCo ₅. The small value of charge transfer from Sm → Co and positive value of overlap Mulliken population dictate dominance of covalent bonding in SmCo _5. Moreover, available experimental data on c-axis oriented magnetic CP (MCP) of SmCo ₅ have been compared with the present SPR-KKR calculations. It is seen that present SPR-KKR based MCP is in resemblance with the available experimental MCP. A decomposition of experimental MCP in to its constituent profiles depict that the spin momentum of Co and Sm are aligned anti-parallel while the diffuse contribution aligns opposite to the absolute spin moment. Comparison of amplitude and direction of site specific spin moments in SmCo ₅ is made with the present SPR-KKR and available experimental and theoretical data.