Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys

Electronic structure calculations are used to examine the magnetic properties of Fe₂P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is found that at elevated temperatures the magnetic interaction in pure Fe₂P develops a pronounced two-dimensional character due to the suppression of the magnetization in one of the sublattices, but the interlayer coupling is very sensitive to band filling and structural distortions. This feature suggests a natural explanation of the observed sharp enhancement of the Curie temperature by alloying with multiple elements, such as Co, Ni, Si, and B. The magnetocrystalline anisotropy is also tunable by electron doping, reaching a maximum near the electron count of pure Fe₂P. These findings enable the optimization of the alloy content, suggesting co-alloying of Fe₂P with Co (or Ni) and Si as a strategy for maximizing the magnetocrystalline anisotropy at and above room temperature.