期刊
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
卷 522, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.jmmm.2020.167549
关键词
Magnetic anisotropy; Spin-orbit coupling
资金
- Critical Materials Institute, an Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office
- DOE [DE-AC02-07CH11358]
The study found that Si substitution significantly reduces magnetic properties and magnetic moment, while Fe substitution can increase the magnetic moment but with limited chemical stability. The magnetic hardness of SmCo5 is mainly determined by the Sm 4f localized orbital contribution, and Si substitution contributes to thermodynamic stability.
We report magneto-crystalline 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 the uniaxial magnetic anisotropy and the magnetic moment. Fe substitution with the selective site, on the other hand, enhances the magnetic moment with a limited chemical stability. The magnetic hardness of the SmCo5 is governed by the Sm 4f localized orbital contribution. The 4f density of states (DOS) becomes flat and split with the substitution of Co (2c) with Si/Fe atoms, except with the Fe substitution at 3 g sites. It is also confirmed that Si substitution favors the thermodynamic stability on contrary to the diminished magnetic and anisotropic effects in SmCo5 at either sites.
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