Electronic Materials Letters

, Volume 11, Issue 3, pp 466–480 | Cite as

Thermoelectric properties of metallic antiperovskites AXD3 (A=Ge, Sn, Pb, Al, Zn, Ga; X=N, C; D=Ca, Fe, Co)

  • Muhammad Bilal
  • Iftikhar Ahmad
  • Saeid Jalali Asadabadi
  • Rashid Ahmad
  • Muhammad Maqbool
Original Article


In this paper we communicate the thermoelectric properties of carbon and nitrogen based metallic antiperovskites ANCa3 (A=Ge, Sn, Pb), BCFe3 (B=Al, Zn, Ga) and SnCD3 (D=Co and Fe) using the ab-initio calculations to explore efficient metallic thermoelectric materials. The consistency of the calculated results of SnCCo3 and SnCFe3 with the experimental results confirms the reliability of our theoretical calculations for the other investigated metallic antiperovskites. The results indicate that the thermopower of these materials can be enhanced by changing the chemical potential. The dimensionless figure of merit for the three nitrides approaches 0.96 at room temperature, which proves the usefulness of these materials in thermoelectric generators. Furthermore, the thermal conductivity is minimum at room temperature for chemical potential values between -0.25 μ(eV) and 0.25 μ(eV), and provides the maximum values of dimensionless figure of merit in this range. The striking feature of these studies is identifying a metallic compound, SnNCa3, with the highest value of Seebeck coefficient at room temperature out of all metals. The results anticipate that these materials could be efficient in thermoelectric generators; however, this needs experimental verification.


thermoelectric properties metallic antiperovskites electrical conductivity ab-initio calculations spin orbit coupling 


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Copyright information

© The Korean Institute of Metals and Materials and Springer Science+Business Media Dordrecht 2015

Authors and Affiliations

  • Muhammad Bilal
    • 1
    • 2
  • Iftikhar Ahmad
    • 1
    • 2
  • Saeid Jalali Asadabadi
    • 3
  • Rashid Ahmad
    • 4
  • Muhammad Maqbool
    • 5
  1. 1.Center for Computational Materials ScienceUniversity of MalakandChakdaraPakistan
  2. 2.Department of PhysicsUniversity of MalakandChakdaraPakistan
  3. 3.Department of Physics, Faculty of ScienceUniversity of Isfahan (UI)IsfahanIran
  4. 4.Department of ChemistryUniversity of MalakandChakdaraPakistan
  5. 5.Department of Physics and AstronomyBall State UniversityMuncieUSA

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