First principles calculation of crystal field parameter near surfaces of Nd2Fe14B

We study the electronic structures of a (001) surface of crystalline Nd2Fe14B by using a slab model, and estimate the crystal field parameters A(2)(0)< r(2)> at Nd sites based on first principles calculations. We find that the A(2)(0)< r(2)> 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. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3073931]