Session F16: Focus Session: High Magnetic Anisotropy Materials

8:00 AM–11:00 AM, Tuesday, March 19, 2013
Room: 318

Sponsoring Units: GMAG DMP
Chair: Randy Dumas, Gothenburg University, Sweden

Abstract ID: BAPS.2013.MAR.F16.14

Abstract: F16.00014 : DFT high-throughput screening of transition metal dopant in MnBi for better magnetic properties

10:36 AM–10:48 AM

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Authors:

  Lin-Lin Wang
    (Ames Laboratory)

  Nikolai A. Zarkevich
    (Ames Laboratory)

  Ichiro Takeuchi
    (University of Maryland, College Park)

  Yiying Ye
    (Ames Laboratory)

  Vladimir Antropov
    (Ames Laboratory)

  Matthew J. Kramer
    (Ames Laboratory)

  Duane D. Johnson
    (Ames Laboratory)

To improve the magnetic properties of MnBi, especially magnetic energy product, we use density functional theory (DFT) calculations to study alloying effects on MnBi properties with transition metals (TMs), both as dopant and soft phase in an exchange-spring magnet composite. We have considered various defects in the NiAs-type structure with interstitial and substitutional sites. Via high-throughput screening for dopants from groups 3-16, we have DFT trends in impurity formation energy, magnetization, structural parameters, magnetoanisotropy, etc. Early and late TMs prefer to occupy the Mn sites, while mid-TMs are not stable. Early and late TMs are antiferromagnetically coupled, while mid-TMs are ferromagnetically coupled to MnBi. For 3$d$ mid-TMs, there is no increase in magnetization. However, energetically favorable mid-late-TM substitutes at Mn sites can improve the magnetic anisotropy. To investigate improving the magnetic energy product of a composite alloy system, we also detail the coupling between MnBi thin films with soft magnetic materials having a high magnetization.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2013.MAR.F16.14