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

TL;DR

This study combines ab initio calculations with $bc$SR and NMR spectroscopies to accurately characterize the magnetic ground state of Fe$_2$P, supporting future research on magnetic alloys for refrigeration and magnetostatic uses.

Contribution

It provides a combined theoretical and experimental approach to characterize Fe$_2$P's magnetic ground state, validating methods for studying related alloys.

Findings

Experimental results match first principles simulations.

Validated spectroscopic techniques for magnetic characterization.

Established a foundation for alloy analysis in technological applications.

Abstract

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.