Importance of enforcing Hund’s rules in density functional theory calculations of rare earth magnetocrystalline anisotropy
Abstract Density functional theory (DFT) and its extensions, such as DFT+U and DFT+dynamical mean-field theory, are invaluable for studying magnetic properties in solids. However, rare-earth (R) materials remain challenging due to self-interaction errors and the lack of proper orbital polarization....
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-06-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01632-3 |
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