Large magnetic anisotropy of Fe2P investigated via ab initio density functional theory calculations

We present an investigation of the large magnetic anisotropy of Fe2P, based on ab initio density functional theory calculations, with a full-potential linear muffin-tin orbital basis. We obtain a 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 microscopic origin of the large magnetic anisotropy is explained. We also show that by straining the crystal structure, the MAE can be enhanced further.