First-principles study of electronic structures, thermodynamic, and thermoelectric properties of the new Rattling Full Heusler compounds Ba2AgZ (Z = As, Sb, Bi)


  • Kalaliz Kheira University of Sidi Bel-Abbes
  • A. Chahed University of Sidi Bel- Abbes
  • M. A. Boukli University of Sidi Bel- Abbes
  • M. A. Khettir University of Sidi Bel- Abbes
  • A. Oughilas Universite d’Artois
  • A. Sayede Universite d’Artois



Heusler compounds, density functional theory, electronic structures, thermodynamic properties, thermoelectric properties


The ab initio calculations based on the density functional theory (DFT) using the self-consistent Full potential linearized augmented plane wave (FPLAPW) method were performed to explore the electronic structures, thermodynamic and thermoelectric properties of new rattling Full Heusler alloys Ba2AgZ (Z = As, Sb, Bi). Results showed that the AlCu2Mn-type structure state is energetically the most stable structure. The results show that the electronic property of these cubic Rattling Heusler alloys have a semiconducting behavior with indirect band gaps Eg (L-D). The predicted band gaps were found to be 0.566, 0.548 and 0.433 eV for Z = As, Sb and Bi, respectively. The thermodynamic properties comprising the thermal expansion coefficient, heat capacity, entropy and Debye temperature parameter were evaluated at various pressures from 0 to 15 GPa. Thermoelectric properties of the Ba2AgZ (Z= As, Sb, Bi) materials are additionally computed over an extensive variety of temperature and it is discovered that all compounds exhibit ultralow thermal conductivity, good Seebeck coefficients and large high power factors, thus resulting they are suitable for use in thermoelectric device applications.


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How to Cite

K. Kheira, A. Chahed, M. A. Boukli, M. A. Khettir, A. Oughilas, and A. Sayede, “First-principles study of electronic structures, thermodynamic, and thermoelectric properties of the new Rattling Full Heusler compounds Ba2AgZ (Z = As, Sb, Bi)”, Rev. Mex. Fís., vol. 67, no. 6 Nov-Dec, pp. 060501 1–, Nov. 2021.