We study the electronic structures of a (001) surface of crystalline Nd2Fe14B by using a slab model, and estimate the crystal field parameters A20⟨r2⟩ at Nd sites based on first principles calculations. We find that the A20⟨r2⟩ for some Nd ions are negative. The present results imply that Nd ions located around the (001) surfaces of crystalline Nd2Fe14B would be nucleation sites of reversed magnetic domains.
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Moriya et al. (2009) studied this question.
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