Abstract
We provide a comparative first-principles investigation of the structural, electronic, vibrational, and thermodynamic properties of the full Heusler compounds, cubic Fe <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> NiAl, and tetragonally distorted Co <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> NiAl. In both cases, we find the inverse Heusler structure to be in close competition with a layered arrangement of the elements, which breaks cubic symmetry and is accompanied by significant absolute values for the magnetocrystalline anisotropy energy. While for Fe <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> NiAl the layered arrangement is predicted as a new ground state, we show evidence that it might become dynamically stable around room temperatures also for Co <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> NiAl. We identify in both systems subtle differences in the electronic and vibrational density of states between the different structures, which might be related to their particular stability.
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