Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content

We report on theoretical investigations of intermetallic phases derived from the ThMn12-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K-1, the anisotropy field Ha and the energy product (BH)(max). The calculation of K-1 is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field H-c connected to H-a represent the key quantities. Besides for NdFe12N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium.