A multipole-ratio correction fixes DFT's overestimation of light rare-earth 4f charge asphericity, bringing the calculated magnetic anisotropy energy of SmCo5 into the experimental range.
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Accurate calculation of light rare-earth magnetic anisotropy with density functional theory
A multipole-ratio correction fixes DFT's overestimation of light rare-earth 4f charge asphericity, bringing the calculated magnetic anisotropy energy of SmCo5 into the experimental range.