10.1007/s40089-020-00296-9

Thermoelectric and half-metallic behavior of the Co2TaAl: a DFT study

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  • Reza Mohebbi1,
  • Arash Boochani*1,
  • Sahar Rezaee1,
  1. Department of Physics, Islamic Azad University, Kermanshah Branch, Kermanshah, IR

Published in Issue 2020-02-19

How to Cite

Mohebbi, R., Boochani, A., & Rezaee, S. (2020). Thermoelectric and half-metallic behavior of the Co2TaAl: a DFT study. International Nano Letters, 10(2 (June 2020). https://doi.org/10.1007/s40089-020-00296-9
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Abstract

Abstract The electronic, thermoelectric, optical and thermodynamic stability of the full-Heusler compound Co 2 TaAl is investigated under hydrostatic pressure in the range of (25.4 to − 26.3 GPa) within the framework of the density functional theory and the semi-classical Boltzmann theory using the generalized gradient approximation. The Co 2 TaAl compound in the minority spin is an n -type semiconductor with an indirect band gap of about 0.78 eV along Γ – X direction and a spin-flip gap of 0.6 eV. Applying stress led to decreasing the band gap turning the material to a p -type semiconductor; however, it remained n -type but with zero spin-flip gap under strain. The dimensionless Merit coefficient for the spin dn channel of Co 2 TaAl at equilibrium pressure obtained a large value of 0.98 at temperatures below 500 K. The optical properties of this compound, including refraction and reflection coefficients, absorption spectra, and real and imaginary parts of the dielectric function are studied in detail.

Keywords

  • DFT,
  • Co2TaAl,
  • Thermoelectric,
  • Half-metal,
  • Thermodynamic phase diagram

References

  1. Popescu et al. (2017) Native defects in the Co2TiZ (Z = Si, Ge, Sn) full Heusler alloys: formation and influence on the thermoelectric properties https://doi.org/10.1103/PhysRevB.96.054443
  2. Rai et al. (2011) Study of energy bands and magnetic properties of Co2CrSi Heusler alloy 34(6) (pp. 1219-1222) https://doi.org/10.1007/s12034-011-0233-y
  3. Kourov et al. (2015) Peculiarities of the electronic transport in Co2CrAl and Co2CrGa halfmetallic ferromagnets (pp. 839-843) https://doi.org/10.1016/j.cap.2015.04.043
  4. Bainsla and Suresh (2016) Spin polarization studies in half-metallic Co2TiX (X¼ Ge and Sn) Heusler alloys (pp. 68-72) https://doi.org/10.1016/j.cap.2015.09.015
  5. Berri (2016) Electronic structure and magnetic properties of Co2TaAl from ab initio calculations (pp. 286-289) https://doi.org/10.1016/j.jsamd.2016.05.006
  6. Mao et al. (2017) Thermoelectric properties of n-type ZrNiPb-based half-Heuslers (pp. 2867-2872) https://doi.org/10.1021/acs.chemmater.6b04898
  7. Xia et al. (2001) Electrical transport properties of TiCoSb half-Heusler phases that exhibit high resistivity (pp. 1-13) https://doi.org/10.1088/0953-8984/13/1/301
  8. Zou et al. (2017) Band structure modification of the thermoelectric Heusler-phase TiFe2Sn via Mn substitution (pp. 18273-18278) https://doi.org/10.1039/C7CP02744C
  9. Yousuf and Gupta (2017) Insight into mechanical properties and thermoelectric efficiency of Zr2CoZ (Z = Si, Ge) Heusler alloys https://doi.org/10.1088/2053-1591/aa96cb
  10. Khandy and Gupta (2017) 32(12) https://doi.org/10.1088/1361-6641/aa9785
  11. Khandy et al. (2019) (pp. 173-179) https://doi.org/10.1016/j.jssc.2018.11.011
  12. Khandy et al. (2018) 42(13) (pp. 4221-4228) https://doi.org/10.1002/er.4182
  13. Schrade et al. (2017) The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn (X = Hf, Zr, Ti) half-Heusler alloys https://doi.org/10.1038/s41598-017-14013-8
  14. Xue et al. (2016) LaPtSb: a half-Heusler compound with high thermoelectric Performance (pp. 17912-17916) https://doi.org/10.1039/C6CP03211G
  15. Yamada et al. (2017) Low thermal conductivity of thermoelectric Fe2VAl films https://doi.org/10.7567/APEX.10.115802
  16. Yalcin (2016) Ground state properties and thermoelectric behavior of Ru2VZ (Z¼Si, ge, sn) half-metallic ferromagnetic full-Heusler compounds (pp. 137-146) https://doi.org/10.1016/j.jmmm.2016.02.064
  17. Boochani et al. (2017) Novel graphene-like Co2VAl (111): case study on magnetoelectronic and optical properties by first-principles calculations 121(7) (pp. 3978-3986) https://doi.org/10.1021/acs.jpcc.6b10572
  18. Boochani et al. (2015) Calculation of half-metal, debye and curie temperatures of Co2VAl compound: first principles study 63(5) https://doi.org/10.1088/0253-6102/63/5/641
  19. Zare et al. (2018) Evolution of rough-surface geometry and crystalline structures of aligned TiO2 nanotubes for photoelectrochemical water splitting 8(1) (pp. 1-11) https://doi.org/10.1038/s41598-018-29247-3
  20. Rai et al. (2017) Electronic and optical properties of cubic SrHfO3 at different pressures: a first principles study (pp. 620-626) https://doi.org/10.1016/j.matchemphys.2016.11.045
  21. Kohn and Sham (1965) Self-consistent equations including exchange and correlation effects https://doi.org/10.1103/PhysRev.140.A1133
  22. Blaha (1975) Linear methods in band theory https://doi.org/10.1103/PhysRevB.12.3060
  23. Perdew et al. (2008) Restoring the densitygradient expansion for exchange in solids and surfaces https://doi.org/10.1103/PhysRevLett.100.136406
  24. Hai-Shuang and Guo (2019) Anomalous ferromagnetism and magneto-optical Kerr effect in semiconducting double perovskite Ba2NiOsO6 and its (111) (Ba2NiOsO6)/(BaTiO3)10 superlattice https://doi.org/10.1103/PhysRevB.100.054443
  25. Sharada et al. (2019) Adsorption on transition metal surfaces: transferability and accuracy of DFT using the ADS41 dataset https://doi.org/10.1103/PhysRevB.100.035439
  26. Monkhorst and Pack (1976) Special points for Brillouin-zone integrations https://doi.org/10.1103/PhysRevB.13.5188
  27. Murnaghan (1944) The compressibility of media under extreme pressures https://doi.org/10.1073/pnas.30.9.244
  28. Madsen and Singh (2006) BoltzTraP. A code for calculating band-structure dependent quantities https://doi.org/10.1016/j.cpc.2006.03.007
  29. Hu and Zhang (2017) First-principles study on the thermodynamic stability, magnetism, and half-metallicity of full-Heusler alloy Ti2FeGe (001) surface (pp. 1592-1597) https://doi.org/10.1016/j.physleta.2017.02.050
  30. Yang et al. (2018) Surface thermodynamic stability, electronic and magnetic properties in various(001) surfaces of Zr2CoSn Heusler alloy (pp. 82-91) https://doi.org/10.1016/j.spmi.2018.03.017
  31. Hajjia et al. (2018) Strain effects on the electronic and thermoelectric properties of Bi2Te3: a first principles study
  32. Hinsche et al. (2011) Effect of strain on the thermoelectric properties of silicon: an ab initio study https://doi.org/10.1088/0953-8984/23/29/295502
  33. Balke et al. (2008) Rational design of new materials for spintronics: Co2FeZ (Z = Al, Ga, Si, Ge) https://doi.org/10.1088/1468-6996/9/1/014102
  34. Trudel et al. (2010) Magnetic anisotropy, exchange and damping in cobalt-based full-Heusler compounds: an experimental review https://doi.org/10.1088/0022-3727/43/19/193001
  35. Galanakis et al. (2006) Electronic structure and Slater–Pauling behavior in half-metallic Heusler alloys calculated from first princi-ples https://doi.org/10.1088/0022-3727/39/5/S01