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

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

Abstract

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.

Authors:

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

Ames Lab., Ames, IA (United States)

Publication Date:: Mon Mar 20 00:00:00 EDT 2017

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1350053

Alternate Identifier(s):: OSTI ID: 1347810

Report Number(s):: IS-J-9256
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1700593

Grant/Contract Number:: 1002-2147; AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 95; Journal Issue: 10; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Ke, Liqin, Harmon, Bruce N., and Kramer, Matthew J. Electronic structure and magnetic properties in T2AlB2 (T = Fe, Mn, Cr, Co, and Ni) and their alloys.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.95.104427.

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                    Ke, Liqin, Harmon, Bruce N., & Kramer, Matthew J. Electronic structure and magnetic properties in T2AlB2 (T = Fe, Mn, Cr, Co, and Ni) and their alloys.  United States.  https://doi.org/10.1103/PhysRevB.95.104427

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                    Ke, Liqin, Harmon, Bruce N., and Kramer, Matthew J. Mon .  
"Electronic structure and magnetic properties in T2AlB2 (T = Fe, Mn, Cr, Co, and Ni) and their alloys".  United States.  https://doi.org/10.1103/PhysRevB.95.104427.  https://www.osti.gov/servlets/purl/1350053.

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@article{osti_1350053,

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

  author       = {Ke, Liqin and Harmon, Bruce N. and Kramer, Matthew J.},

  abstractNote = {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.},

  doi          = {10.1103/PhysRevB.95.104427},

  journal      = {Physical Review B},

  number       = 10,

  volume       = 95,

  place        = {United States},

  year         = {Mon Mar 20 00:00:00 EDT 2017},

  month        = {Mon Mar 20 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

Topochemical synthesis of phase-pure Mo ₂ AlB ₂ through staging mechanism
journal, January 2019

Kim, Kijae; Chen, Chi; Nishio-Hamane, Daisuke
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A progress report on the MAB phases: atomically laminated, ternary transition metal borides
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Kota, Sankalp; Sokol, Maxim; Barsoum, Michel W.
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A progress report on the MAB phases: atomically laminated, ternary transition metal borides
journal, July 2019

Kota, Sankalp; Sokol, Maxim; Barsoum, Michel W.
International Materials Reviews, Vol. 65, Issue 4
DOI: 10.1080/09506608.2019.1637090

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Title: Electronic structure and magnetic properties in T 2 AlB 2 ( T = Fe, Mn, Cr, Co, and Ni) and their alloys

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

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Origin of magnetic anisotropy in doped Ce 2 Co 17 alloys journal, October 2016

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Intrinsic magnetic properties in R ( Fe 1 − x Co x ) 11 Ti Z ( R = Y and Ce ; Z = H , C , and N ) journal, July 2016

Giant Magnetocaloric Effect in Gd5(Si2Ge2) journal, June 1997

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A local exchange-correlation potential for the spin polarized case. i journal, July 1972

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Investigation of magnetic properties and electronic structure of layered-structure borides Al T 2 B 2 ( T =Fe, Mn, Cr) and AlFe 2–x Mn x B 2 journal, April 2015

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

Generalized Gradient Approximation Made Simple
journal, October 1996

Magnetocaloric Effect in AlFe ₂ B ₂ : Toward Magnetic Refrigerants from Earth-Abundant Elements
journal, June 2013

Spin excitations in K $_{2}$ Fe $_{4 + x}$ Se $_{5}$ : Linear response approach
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Magnetic frustration and magnetocaloric effect in AlFe _{2− x} Mn _x B ₂ ( x = 0–0.5) ribbons
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On the ferromagnetism of AlFe2B2
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Structural, electronic and elastic properties of AlFe 2 B 2 : First-principles study
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Atomic structure and lattice defects in nanolaminated ternary transition metal borides
journal, October 2016

Effects of alloying and strain on the magnetic properties of Fe $_{16}$ N $_{2}$
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Origin of magnetic anisotropy in doped ${Ce}_{2} {Co}_{17}$ alloys
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Tight-binding approach to the orbital magnetic moment and magnetocrystalline anisotropy of transition-metal monolayers
journal, January 1989

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

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journal, August 1991

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journal, January 1969

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journal, April 2016

Investigation of magnetic properties and electronic structure of layered-structure borides Al T 2 B 2 ( T =Fe, Mn, Cr) and AlFe 2–x Mn x B 2
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