The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6

Authors

  • L. F. Blaha Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
  • A. Maafa Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
  • A. Chahed Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
  • M.A.H. Boukli Condensed Matter and sustainable development Laboratory (LMCDD), University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
  • A. Sayade ENSCL

DOI:

https://doi.org/10.31349/RevMexFis.67.114

Keywords:

ensity functional theory, Double perovskite oxide, Half-metallic, Ferromagnetic, Elastic and mechanical properties, transport properties.

Abstract

The structural, elastic, mechanical, magneto-electronic, and thermoelectric properties of Sr2TiCoO6 double perovskite oxide have been studied within the framework of density functional theory. The FP-LAPW method within the (GGA) and (mBJ) approximations is chosen in the computational approach. This alloy crystallizes in cubic structure with the ferromagnetic phase. The computed lattice constant was found to agree with the available experimental results. This compound shows the half-metallic ferromagnetic properties. A value of 1 µB is found for the total magnetic moment with an important contribution from Co atoms. The elastic parameters reveal that Sr2TiCoO6 as being super hard and brittle. We calculated the thermoelectric properties of Sr2TiCoO6 using the Boltzmann transport equations within the DFT in a temperature range from 100 to 1000 K. The transport parameters like Seebeck coefficient, electrical thermal conductivity and the merit factor, have been put together to establish their thermoelectric response. The figure of merit value is between [0.71-0.99] indicating that our compound is a good candidate for thermoelectric applications at high and low temperatures.

References

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Published

2021-01-07

How to Cite

[1]
L. F. Blaha, A. Maafa, A. Chahed, M. Boukli, and A. Sayade, “The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6”, Rev. Mex. Fís., vol. 67, no. 1 Jan-Feb, pp. 114–122, Jan. 2021.

Issue

Vol. 67 No. 1 Jan-Feb (2021): Revista Mexicana de Física

Section

10 Material Sciences

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Copyright (c) 2021 Lamia Farah Blaha

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