Abstract
Using first-principles calculations, we investigate the origin of magnetocrystalline anisotropy in a series of 4f-electron-free intermetallics with CaCu5-based structures: YCo5, YCo4B, and Y3Co13B2. The electronic structure of these compounds is characterized by a set of narrow 3d bands near the Fermi level. In YCo5 the easy-axis anisotropy originates primarily in the spin-orbit coupling-induced mixing of the electronic states with Co d x 2 − y 2 and d x y character. The analysis of k-resolved anisotropy shows that positive contributions accumulate from the entire Brillouin zone but are particularly large near the k z = 0 plane. The analysis of the single-site and two-site terms reveals a large positive single-site contribution to the magnetocrystalline anisotropy from the Co atoms on the honeycomb sublattice, along with two-site contributions from both honeycomb and kagome sublattices.
| Original language | English |
|---|---|
| Article number | 455807 |
| Journal | Journal of Physics Condensed Matter |
| Volume | 36 |
| Issue number | 45 |
| DOIs | |
| State | Published - Nov 13 2024 |
Funding
We thank V P Antropov for a critical reading of the manuscript. This work was supported by the Critical Materials Innovation Hub, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Materials and Manufacturing Technologies Office. K D B acknowledges support from the U.S. Department of Energy (DOE) Established Program to Stimulate Competitive Research (EPSCoR) Grant No. DE-SC0024284. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, also, it used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231. Copyright notice: This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).
Keywords
- first-principles calculation
- flat bands
- kagome lattice
- magnetic anisotropy
- permanent magnets
- rare earth free magnets