Competition of L21 and XA Ordering in Fe2CoAl Heusler Alloy: A First-Principles Study

TL;DR

This study uses first-principles calculations to explore the stability, magnetism, and electronic properties of different atomic orderings in Fe2CoAl Heusler alloy, revealing the most stable phase and its magnetic characteristics.

Contribution

It identifies the most stable ferromagnetic XA-I phase of Fe2CoAl and analyzes its magnetic and electronic properties using first-principles methods.

Findings

FM XA-I phase is most stable energetically.

No half-metallicity observed in any phase.

XA-I phase shows 78% spin polarization at the Fermi level.

Abstract

The physical properties of Fe2CoAl (FCA) Heusler alloy are systematically investigated using the first-principles calculations within generalized gradient approximation (GGA) and GGA+U. The influence of atomic ordering with respect to the Wyckoff sites on the phase stability, magnetism and half metallicity in both the conventional L21 and XA phases of FCA is focused in this study. Various possible hypothetical structures viz., L21, XA-I, and XA-II are prepared by altering atomic occupancies at their Wyckoff sites. At first, we have determined the stable phase of FCA considering various non-magnetic (or paramagnetic), ferromagnetic (FM) and antiferromagnetic (AFM) configurations. Out of these, the ferromagnetic (FM) XA-I structure is found to be energetically most stable. The total magnetic moments per cell are not in agreement with the Slater-Pauling (SP) rule in any phases; therefore, the half-metallicity is not observed in any configurations. However, FM ordered XA-I type FCA shows 78% spin polarization at EF. Interestingly, the results of XA-I type FCA are closely matched with the experimental results.