Ab initio modeling and experimental investigation of Fe$_2$P by DFT and spin spectroscopies

Phys. Rev. Materials 5, 044411 (2021) Fe$_2$P 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, Fe$_2$P, with two spectroscopic techniques, $\mu$SR and NMR, in order to provide solid bases for further experimental analysis of Fe$_2$P-type transition metal based alloys. We perform zero applied field measurements using both techniques below the ferromagnetic transition $T_C=220~\mathrm K$. The experimental results are reproduced and interpreted using first principles simulations validating this approach for quantitative estimates in alloys of interest for technological applications.