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

Liqin Ke, Bruce N. Harmon, and Matthew J. Kramer
Phys. Rev. B 95, 104427 – Published 20 March 2017

Abstract

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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  • Received 25 January 2017

DOI:https://doi.org/10.1103/PhysRevB.95.104427

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Liqin Ke*, Bruce N. Harmon, and Matthew J. Kramer

  • Ames Laboratory, U.S. DOE, Ames, Iowa 50011, USA

  • *Corresponding author: liqinke@ameslab.gov

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Issue

Vol. 95, Iss. 10 — 1 March 2017

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