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Electronic structure and magnetic properties in T2AlB2 (T=Fe, Mn, Cr, Co, and Ni) and their alloys

TitleElectronic structure and magnetic properties in T2AlB2 (T=Fe, Mn, Cr, Co, and Ni) and their alloys
Publication TypeJournal Article
Year of Publication2017
AuthorsKe, LQ, Harmon, BN, Kramer, MJ
JournalPhysical Review B
Date Published03
Type of ArticleArticle
ISBN Number2469-9950
Accession NumberWOS:000399203900007
Keywordsalfe2b2, anisotropy, physics, transition

The electronic structure and intrinsic magnetic properties of Fe2AlB2-related compounds and their alloys have been investigated using density functional theory. For Fe2AlB2, the crystallographic a axis is the easiest axis, which agrees with experiments. The magnetic ground state of Mn2AlB2 is found to be ferromagnetic in the basal ab plane, but antiferromagnetic along the c axis. All 3d dopings considered decrease the magnetization and Curie temperature in Fe2AlB2. Electron doping with Co or Ni has a stronger effect on the decreasing of Curie temperature in Fe2AlB2 than hole doping with Mn or Cr. However, a larger amount of Mn doping on Fe2AlB2 promotes the ferromagnetic to antiferromagnetic transition. A very anisotropic magnetoelastic effect is found in Fe2AlB2: the magnetization has a much stronger dependence on the lattice parameter c than on a or b, which is explained by electronic-structure features near the Fermi level. Dopings of other elements on B and Al sites are also discussed.

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ARPA-E Anisotropic Magnets

Alternate JournalPhys. Rev. B