On the large magnetic anisotropy of Fe_{2}P
  We present an investigation on the large magnetic anisotropy of Fe_{2}P, based on {\it Ab Initio} density-functional theory calculations, with a full potential linear muffin-tin orbital (FP-LMTO) basis. We obtain an uniaxial magnetic anisotropy energy (MAE) of 664 \mu eV/f.u., which is in decent agreement with experimental observations. Based on a band structure analysis the microscopical origin of the large magnetic anisotropy is explained. We also show that by straining the crystal structure, the MAE can be enhanced further. 
Marcio Costa, Oscar Gr{\aa}n\"as, Anders Bergman, Pedro Venezuela, Per   Nordblad, Mattias Klintenberg, Olle Eriksson
cond-mat.mtrl-sci cond-mat.mes-hall