2019/12/06 by Rajiv K. Chouhan, Chouhan, Rajiv K., Arjun K. Pathak +3
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Magnetic Properties of Alloys #Magnetic properties of thin films #Materials Science (cond-mat.mtrl-sci) #Rare-earth and actinide compounds
paper · pdf · doi:10.48550/arxiv.1912.03368
openalex publication_date 2019/12/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin orbit coupling. Si substitution substantially reduces both uniaxial magnetic anisotropy and magnetic moment. Fe substitution with the selective site, on the other hand, enhances the magnetic moment with limited chemical stability. The magnetic hardness of SmCo5 is governed by Sm 4f localized orbital contributions, which get flatten and split with the substitution of Co (2c) with Si/Fe atoms, except the Fe substitution at 3g site. It is also confirmed that Si substitutions favor the thermodynamic stability on the contrary to diminishing the magnetic and anisotropic effect in SmCo5 at either site.