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

Ke, Liqin; Harmon, Bruce N.; Kramer, Matthew J.

doi:10.1103/PhysRevB.95.104427

Electronic structure and magnetic properties in $T_{2} {AlB}_{2}$ ( $T$ = Fe, Mn, Cr, Co, and Ni) and their alloys

Journal Article · Mon Mar 20 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.104427· OSTI ID:1350053

Ke, Liqin ^[1]; Harmon, Bruce N. ^[1]; Kramer, Matthew J. ^[1]

Ames Lab., Ames, IA (United States)

In this study, 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.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1350053

Alternate ID(s):: OSTI ID: 1347810

Report Number(s):: IS-J--9256

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 10 Vol. 95; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Topochemical synthesis of phase-pure Mo ₂ AlB ₂ through staging mechanism Kim, Kijae; Chen, Chi; Nishio-Hamane, Daisuke Chemical Communications, Vol. 55, Issue 63 https://doi.org/10.1039/c9cc03855h	journal	January 2019
A progress report on the MAB phases: atomically laminated, ternary transition metal borides Kota, Sankalp; Sokol, Maxim; Barsoum, Michel W. International Materials Reviews, Vol. 65, Issue 4 https://doi.org/10.1080/09506608.2019.1637090	journal	July 2019
Near room temperature antiferromagnetic ordering with a potential low-dimensional magnetism in AlMn 2 B 2 Lamichhane, Tej N.; Rana, Khusboo; Lin, Qisheng Physical Review Materials, Vol. 3, Issue 6 https://doi.org/10.1103/physrevmaterials.3.064415	journal	June 2019
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A progress report on the MAB phases: atomically laminated, ternary transition metal borides Kota, Sankalp; Sokol, Maxim; Barsoum, Michel W. Taylor & Francis https://doi.org/10.6084/m9.figshare.9118370	text	January 2019
A progress report on the MAB phases: atomically laminated, ternary transition metal borides Kota, Sankalp; Sokol, Maxim; Barsoum, Michel W. Taylor & Francis https://doi.org/10.6084/m9.figshare.9118370.v1	text	January 2019

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