First-Principles Study on Structural, Magnetic, Dynamical, and Mechanical Properties of the All-d Transition Metal Fe2ZrPt Full-Heusler Alloys

Heusler alloys are pivotal for functional materials, yet the all-d transition metal Fe2ZrPt full-Heusler alloy remains rarely studied. Herein, first-principles calculations are employed to systematically explore the structural, thermodynamic, lattice dynamical, mechanical, magnetic, and electronic properties of Fe2ZrPt alloy with Fm 3̄ m and F 4̄ 3m structures. The structural stability is confirmed by the formation enthalpy, phonon spectrum and elastic constants. The F 4̄ 3m structure shows superior ductility and the Fm 3̄ m structure exhibits stronger shear resistance and higher elastic anisotropy. The magnetism of systems primarily originates from Fe atoms, with local atomic environments significantly influencing the magnetic moments. The origin of ferromagnetism in Fe atoms, as well as the difference in magnetic moments among Fe atoms in the F 4̄ 3m structure, is analyzed via the electronic density of states. These findings provide comprehensive insights into the multi-property characteristics of Fe2ZrPt full-Heusler alloy.