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Materials Science and Engineering, Ames Laboratory

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For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and computed. We investigate electronic and magnetic properties of doped full- and half-Heusler alloys (stoichiometry XYZ2 and XYZ, respectively) with elements X from groups 13-16 and periods 3-6 of the Periodic Table, Y={Mn, Fe}, and Z={Co, Ni}. Using spin density functional theory, we predict shifts of the Fermi energy in the doped and solid-solution alloys. These predictions can be used for band-gap engineering of multicomponent half-metals and provide the viable range of compositions, such as for a range of n=x+y+z in (Co2−zNiz)(Mn1−yFey)(Sn1−xSbx). This methodology for doped and chemically disordered half-metallic alloys offers a design approach to electronic-structure engineering that can accelerate development of half-metals for novel electronic and spintronic applications.


This is a pre-print of the article Zarkevich, Nikolai A., Prashant Singh, A. V. Smirnov, and Duane D. Johnson. "Half-metallic compositional ranges for selected Heusler alloys." arXiv preprint arXiv:2004.06233 (2020). Posted with permission.

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