Ab initio modeling and experimental investigation of Fe 2 P by DFT and spin spectroscopies

${\mathrm{Fe}}_{2}\mathrm{P}$ 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, ${\mathrm{Fe}}_{2}\mathrm{P}$, with two spectroscopic techniques, $\ensuremath{\mu}\mathrm{SR}$ and NMR, in order to provide solid bases for further experimental analysis of ${\mathrm{Fe}}_{2}\mathrm{P}$-type transition metal based alloys. We perform zero applied field measurements using both techniques below the ferromagnetic transition ${T}_{C}=220$ 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.