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On the large magnetic anisotropy of Fe_{2}P

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arxiv 1204.2419 v2 pith:REYKYQZH submitted 2012-04-11 cond-mat.mtrl-sci cond-mat.mes-hall

Marcio Costa , Oscar Gr{aa}näs , Anders Bergman , Pedro Venezuela , Per Nordblad , Mattias Klintenberg , Olle Eriksson This is my paper
classification cond-mat.mtrl-scicond-mat.mes-hall
keywords anisotropymagneticlargestructureagreementanalysisbandbasis
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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.

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