Half-metallic compositional ranges for selected Heusler alloys

Thumbnail Image
Date
2020-01-01
Authors
Zarkevich, Nikolai
Singh, Prashant
Smirnov, Andrei
Johnson, Duane
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Person
Johnson, Duane
Distinguished Professor
Person
Research Projects
Organizational Units
Organizational Unit
Organizational Unit
Materials Science and Engineering
Materials engineers create new materials and improve existing materials. Everything is limited by the materials that are used to produce it. Materials engineers understand the relationship between the properties of a material and its internal structure — from the macro level down to the atomic level. The better the materials, the better the end result — it’s as simple as that.
Journal Issue
Is Version Of
Versions
Series
Department
Ames National LaboratoryMaterials Science and Engineering
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.

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.

Description
Keywords
Citation
DOI
Source
Copyright
Wed Jan 01 00:00:00 UTC 2020
Collections