Campus Units
Materials Science and Engineering, Ames Laboratory
Document Type
Article
Publication Version
Submitted Manuscript
Publication Date
2020
Journal or Book Title
arXiv
Abstract
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.
Copyright Owner
The Author(s)
Copyright Date
2020
Language
en
File Format
application/pdf
Recommended Citation
Zarkevich, Nikolai A.; Singh, Prashant; Smirnov, Andrei V.; and Johnson, Duane D., "Half-metallic compositional ranges for selected Heusler alloys" (2020). Materials Science and Engineering Publications. 373.
https://lib.dr.iastate.edu/mse_pubs/373
Comments
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.