Abstract
The magnetism of Fe2MnAl and Mn2FeAl compounds are studied by first principles. Evolutions of magnetic moment of Fe2MnAl display distinct variation trends under pressure, showing three different slopes at different pressure intervals, 0~100 GPa, 100~250 GPa, 250–400 GPa, respectively, and the moment collapses finally at 450 GPa. The magnetic moment of Mn2FeAl shows an increasing tendency below 40 GPa and decreases subsequently with pressure, and collapses ultimately at about 175 GPa. Such non-continuing decrease of Fe2MnAl originates from the unusual charge transfer of Fe and Mn and bond populations rearrangement of Fe-Fe and Mn-Fe, whereas the distinct moment evolution of Mn2FeAl is attributed to the complicated distributions of bond populations. The half-metallicity of the compounds can be maintained at low pressure, below about 100 GPa in Fe2MnAl and 50 GPa in Mn2FeAl. The magnetic moment collapse process didn’t induce volume and bond length anomalies in the two compounds, the unique anomaly is the elastic softening behaviour in elastic constant c44 and shear (G) and Young’s (E) moduli of Fe2MnAl at 270 GPa, where the second moment collapse occurs.
Highlights
Such non-continuing decrease of Fe2MnAl originates from the unusual charge transfer of Fe and Mn and bond populations rearrangement of Fe-Fe and Mn-Fe, whereas the distinct moment evolution of
Half-metallic heusler magnetic compounds can play a key role in the field of microdevice as it shows metallic properties in one of its spin orientations while an evident energy gap is formed in the other spin orientation
Half-metallic (XYZ) characteristic has been reported in full-Heusler (X2YZ) alloys, including Co2YZ, Mn2YZ, Fe2YZ, Cr2YZ, and V2YZ2–5, where X and Y are transition metal elements and Z is a sp element, in which Fe-(Mn-)containing compounds attract much attention due to the complicated magnetic behavior of Fe and Mn element
Summary
Such non-continuing decrease of Fe2MnAl originates from the unusual charge transfer of Fe and Mn and bond populations rearrangement of Fe-Fe and Mn-Fe, whereas the distinct moment evolution of. Half-metallic heusler magnetic compounds can play a key role in the field of microdevice as it shows metallic properties in one of its spin orientations while an evident energy gap is formed in the other spin orientation. Half-metallic (XYZ) characteristic has been reported in full-Heusler (X2YZ) alloys, including Co2YZ, Mn2YZ, Fe2YZ, Cr2YZ, and V2YZ2–5, where X and Y are transition metal elements and Z is a sp element, in which Fe-(Mn-)containing compounds attract much attention due to the complicated magnetic behavior of Fe and Mn element. The detailed magnetic moment evolution under pressure for the typical Fe-(Mn-)containing compounds are still unknown, in particular for the key role of the on-site coulomb term in this kind of compounds. We systematically simulated the magnetic moment evolution with volume variations and found www.nature.com/scientificreports/
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