CoFeSn, a possible contender for spintronics: A first-principles study

Anomalous carrier transport in magnetic Heusler compounds has evolved as a lively field of research owing to their unusual band structure and broken time-reversal symmetry. They have attractive properties for spintronics due to their high Curie temperature (Tc), high spin polarization, and extravagant transport properties. Here, we scrutinize CoFeSn. Based on the inferences from structural stability, lattice dynamics, and magnetic analysis, we propose a cubic polymorph of hexagonal CoFeSn and explain why we must consider cubic CoFeSn. Through density-functional-theory calculations, we predict a robust 3D half-metallic ferromagnetic compound, CoFeSn (P4¯3m) with a Tc ∼ 693 K, calculated via the Heisenberg magnetic exchange interactions under mean-field approximation, and a magnetic moment of 3 μB. In addition, Wannier interpolation suggests anomalous Hall conductivity (AHC) and spin Hall conductivity (SHC) in cubic CoFeSn, the largest SHC at the Fermi level being ≈ 47 (h/2πe) S/cm. Our theoretical results show that spin–orbit interaction at the Fermi level brings on finite Berry flux that gives an intrinsic AHC ∼ 122 S/cm at room temperature. We note that adjusting the Fermi level can be a sensible way to achieve high values of AHC or SHC. Our findings pave the way for the realization of the quantum anomalous and spin Hall effect in half-Heusler compounds.