Ab initio modeling and experimental investigation of Fe2 P by DFT and spin spectroscopies

Fe2P alloys have been identified as promising candidates for magnetic refrigeration at room-temperature and for custom magnetostatic applications. The intent of this study is to accurately characterize the magnetic ground state of the parent compound, Fe2P, with two spectroscopic techniques, ?SR and NMR, in order to provide solid bases for further experimental analysis of Fe2P-type transition metal based alloys. We perform zero applied field measurements using both techniques below the ferromagnetic transition TC=220 K. The experimental results are reproduced and interpreted using first principles simulations, validating this approach for quantitative estimates in alloys of interest for technological applications.