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cond-mat.mtrl-sci2025
Accurate calculation of light rare-earth magnetic anisotropy with density functional theory
Liqin Ke, R. Flint, Y. Lee
Density functional theory (DFT) has long struggled to treat light rare-earth magnetism. We show that this difficulty arises from an overestimate of the charge asphericity, and…
cond-mat.mtrl-sci2024
Toward a first-principles theory of rare-earth ions in crystals
Y. Lee, Z. Ning, R. Flint +3
Density functional theory (DFT), including its extensions designed to treat strongly correlated localized electron systems such as DFT+ and DFT+dynamical mean field theory, has…