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Electronic structure and magnetism in BaMn2As2 and BaMn2Sb2

Jiming An, A. S. Sefat, D. J. Singh, and Mao-Hua Du
Phys. Rev. B 79, 075120 – Published 25 February 2009
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  • INTRODUCTION
  • THEORETICAL METHODS
  • SYNTHESIS
  • CRYSTAL STRUCTURE, TRANSPORT, AND…
  • ELECTRONIC STRUCTURE AND MAGNETISM
  • THERMOPOWER
  • SUMMARY AND CONCLUSIONS
  • ACKNOWLEDGEMENTS
    • References

    Abstract

    We study the properties of ThCr2Si2 structure BaMn2As2 and BaMn2Sb2 using density functional calculations of the electronic and magnetic properties as well as experimental measurements on single crystal samples of BaMn2As2. These materials are local moment magnets with moderate band gap antiferromagnetic semiconducting ground states. The electronic structures show substantial Mn-pnictogen hybridization, which stabilizes an intermediate spin configuration for the nominally d5 Mn. The results are discussed in the context of possible thermoelectric applications and the relationship with the corresponding iron/cobalt/nickel compounds Ba(Fe,Co,Ni)2As2.

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    • Received 14 January 2009

    DOI:https://doi.org/10.1103/PhysRevB.79.075120

    ©2009 American Physical Society

    Authors & Affiliations

    Jiming An

    • Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114, USA and Wuhan University of Technology, Wuhan 430070, China

    A. S. Sefat, D. J. Singh, and Mao-Hua Du

    • Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114, USA

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    Issue

    Vol. 79, Iss. 7 — 15 February 2009

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    Images

    • Figure 1
      Figure 1
      Temperature dependence of the in-plane resistivity of BaMn2As2 between 1.8 and 380 K.Reuse & Permissions
    • Figure 2
      Figure 2
      Temperature dependence of the specific heat for BaMn2As2. Inset shows C/T vs T2 and a linear fit between 1.8 and 3.5 KReuse & Permissions
    • Figure 3
      Figure 3
      (Color online) Electronic DOS and projections onto the LAPW spheres for antiferromagnetic BaMn2Sb2. Plot shows the total DOS above and below the axis, the Mn majority spin projection above and the Mn minority spin projection below. The remaining (non-Mn) contribution to the valence bands is mainly from Sb p states.Reuse & Permissions
    • Figure 4
      Figure 4
      (Color online) Electronic DOS and projections onto the LAPW spheres for ferromagnetic ordered (top) and antiferromagnetic BaMn2As2 (bottom). Plots show majority spin above the axis and minority spin below. The remaining (non-Mn) contribution to the valence bands is mainly from As p states.Reuse & Permissions
    • Figure 5
      Figure 5
      (Color online) LDA constant scattering time approximation Seebeck coefficient in the basal plane of AF ordered BaMn2As2. The doping levels are in carriers per formula unit (2 Mn).Reuse & Permissions
    • Figure 6
      Figure 6
      (Color online) LDA constant scattering time approximation c-axis Seebeck coefficient of AF ordered BaMn2As2. The doping levels are in carriers per formula unit.Reuse & Permissions
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