Electronic and Vibrational Properties of Fe₂NiAl and Co₂NiAl Full Heusler Alloys: A First-Principles Comparison

We provide a comparative first-principles investigation of the structural, electronic, vibrational, and thermodynamic properties full Heusler compounds, cubic Fe 2 NiAl, tetragonally distorted Co NiAl. In both cases, we find inverse structure to be in close competition with layered arrangement elements, which breaks symmetry is accompanied by significant absolute values for magnetocrystalline anisotropy energy. While NiAl predicted as new ground state, show evidence that it might become dynamically stable around room temperatures also identify systems subtle differences electronic vibrational density states between different structures, related their particular stability.