Large magnetic anisotropy of Fe2P investigated viaab initiodensity functional theory calculations

We present an investigation of the large magnetic anisotropy of Fe${}_{2}$P, 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 $\ensuremath{\mu}$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.