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

• Published in: Journal of magnetism and magnetic materials 2024-08, Vol.603, p.172272, Article 172272
• Main Authors: Meena, Lekhraj, Ahuja, Ushma, Kumari Meena, Seema, Dashora, Alpa, Heda, N.L., Ahuja, B.L.
• Format: Article
• Language: English
• Subjects: Compton scattering; Density functional theory; LCAO; Spin arrangements in magnetically ordered materials; X-ray scattering
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2024.172272

•Deduced Compton profiles (CPs) of SmCo5 using LCAO and KKR schemes and 661.65 keV γ-rays.•Discussed bonding and CPs to check viability of exchange and correlation energies.•Analyzed available experimental magnetic CP (MCP) using our SPR-KKR computations.•Split experimental MCP for site-specific spin-momentum of Co, Sm and diffused e-.•Unique trial to resolve issue of spin-moments at Sm-4f and Co using MCPs and DFT. Looking at the limitations of neutron spectroscopy in exploring properties of rare earth hard magnet SmCo5, 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 SmCo5 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 SmCo5. The small value of charge transfer from Sm → Co and positive value of overlap Mulliken population dictate dominance of covalent bonding in SmCo5. Moreover, available experimental data on c-axis oriented magnetic CP (MCP) of SmCo5 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 SmCo5 is made with the present SPR-KKR and available experimental and theoretical data.