Skip to main content
SpringerLink
Log in

A comprehensive computational investigation of the physical properties of the novel quaternary Heusler alloys TiZrRhX (X = Al, Ga)

  • Published:
Pramana Aims and scope Submit manuscript

Abstract

Through an ab-initio calculation employing the full-potential linearised augmented plane-wave (FP-LAPW) method, we present detailed computational results of the physical properties of TiZrRhX (X = Al, Ga) quaternary Heusler (QH) alloys based on a new atomic configuration. The equilibrium ground state of properties was predicted, revealing that the newly investigated quaternary Heusler compounds are energetically stable in the α-phase structure within the ferromagnetic order. The present compounds' computed structural parameters are very similar to those obtained in theoretical data. The compounds' formation energies have been examined to determine the thermodynamical stability. Both compounds exhibit a half-metallic ferromagnetic behaviour with semiconductor character in the minority spin channel, as demonstrated by their magnetoelectronic properties. This tendency is confirmed by the integer values of total magnetic moments, which likewise follow the Slater–Pauling rule. To evaluate the compounds' thermoelectric performance and predict potential high-tech applications, the transport properties are also calculated across a wide temperature range, from 300 to 800 K.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8

Similar content being viewed by others

References

  1. I Galanakis, G A Dederichs and N Papanikolaou, J. Phys. D: Appl. Phys. 39, 765 (2006)

    Article  ADS  Google Scholar 

  2. H Rached, Int. J. Quantum Chem. 121, e26647 (2021)

    Article  Google Scholar 

  3. Y Rached, M Caid, H Rached, M Merabet, S Benalia, S Al-Qaisi, L Djoudi and D Rached, J. Supercond. Nov. Magn. 35, 875 (2022)

    Article  Google Scholar 

  4. O Cheref, F Dahmane, S Benalia, D Rached, M Mokhtari, L Djoudi, M Merabet and N Bettahar, Computat. Cond. Matter. 16, e00369 (2019)

    Article  Google Scholar 

  5. J Xie, J. Magn. Magn. Mater. 322, L37 (2010)

    Article  ADS  Google Scholar 

  6. A Belasri, D Rached, H Rached, I Bourachid, Y Guermit and M Caid, Eur. Phys. J. B 94, 110 (2021)

    Article  ADS  Google Scholar 

  7. T Hadji, H Khalfoun, H Rached and A Azzouz-Rached, Comput. Condens. Matter. 27, e00557 (2021)

    Article  Google Scholar 

  8. T Hadji, H Khalfoun, H Rached, Y Guermit, A Azzouz-Rached and D Rached, Eur. Phys. J. B 93, 214 (2020)

    Article  ADS  Google Scholar 

  9. A Belli, O Cheref, H Rached, M Caid, Y Guermit, D Rached, M Rabah, B Abidri and R Khenata, Pramana – J. Phys. 95, 61 (2021)

    Article  ADS  Google Scholar 

  10. M H Elahmar, H Rached and D Rached, Mater. Chem. Phys. 267, 124712 (2021)

    Article  Google Scholar 

  11. Y Rached, M Caid, M Merabet, S Benalia, H Rached, L Djoudi, M Mokhtari and D Rached, Int. J. Quantum Chem. 122, e26875 (2022)

    Article  Google Scholar 

  12. G Uǧur, A K Kushwaha, M Güler, Z Charifi, Ş Uǧur, E Güler and H Baaziz, Mater. Sci. Semicond. Process. 123, 105531 (2021)

    Article  Google Scholar 

  13. F Belkharroubi, F Khelfaoui, K Amara, N Marbouh, M Ameri and Y Si Abderrahmane, Phys. B: Condens. Matter. 557, 56 (2019)

    Article  ADS  Google Scholar 

  14. S A Khandy and J Da Chai, J. Appl. Phys. 127, 165102 (2020)

    Article  ADS  Google Scholar 

  15. B Shi, J Li, C Zhang, W Zhai, S Jiang, W Wang, D Chen, Y Yan, G Zhang and P F Liu, Phys. Chem. Chem. Phys. 22, 23185 (2020)

    Article  Google Scholar 

  16. P Blaha, K Schwarz, F Tran, R Laskowski, G K Madsen and L D Marks, J. Chem. Phys. 152, 074101 (2020)

    Article  ADS  Google Scholar 

  17. P Hohenberg and W Kohn, Phys. Rev. B 136, 864 (1964)

    Article  ADS  Google Scholar 

  18. J P Perdew, S Burke and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  19. M Jamal, M Bilal, I Ahmed and S Jalali-Asadabadi, J. Alloys Compd. 735, 569 (2018)

    Article  Google Scholar 

  20. L Wenbin, X Zhang, H Jia, R Khenata, X Dai and G Liu, Appl. Sci. 9, 883 (2019)

    Article  Google Scholar 

  21. G Surucu, M Isik, A Candan, X Wang and H H Gullu, Phys. B: Condens. Matter. 587, 412146 (2020)

    Article  Google Scholar 

  22. F D Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944)

    Article  ADS  Google Scholar 

  23. S Baroni, S de Gironcoli, A Dal Corso and P. Giannozzi, Rev. Mod. Phys. 73, 515(2001)

    Article  ADS  Google Scholar 

  24. M D Segall, P J Lindan, M J Probert, C J Pickard, P J Hasnip, S J Clark and M C Payne, J. Phys. Condens. Matter. 14, 2717 (2002)

    Article  ADS  Google Scholar 

  25. M Jamal, M Bilal, I Ahmad and S Jalali-Asadabadi, J. Alloys Compd. 735, 569 (2018)

    Article  Google Scholar 

  26. H Rached, D Rached, S Benalia, A H Reshak, M Rabah, R Khenata and S Bin Omran, Mater. Chem. Phys. 143, 93 (2013)

    Article  Google Scholar 

  27. M H Elahmar, H Rached, D Rached, R Khenata, G Murtaza, S Bin Omran and W K Ahmed, J. Magn. Magn. Mater. 393, 165 (2015)

    Article  ADS  Google Scholar 

  28. M Benkabou, H Rached, A Abdellaoui, D Rached, R Khenata, M H Elahmar, B Abidri, N Benkhettou and S Bin-Omran, J. Alloys Compd. 647, 276 (2015)

    Article  Google Scholar 

  29. L Bao, D Qu, Z Kong and Y Duan, Solid State Sci. 98, 106027 (2019)

    Article  Google Scholar 

  30. O L Anderson, J. Phys. Chem. Solids 24, 909 (1963)

    Article  ADS  Google Scholar 

  31. E Schreiber, O L Anderson and N Soga, Elastic constants and their measurements (McGraw Hill, New York, 1973)

    Google Scholar 

  32. M E Fine, L D Brown and H L Marcus, Scr. Metall. 18, 951 (1984)

    Article  Google Scholar 

  33. H Y Xiao, Y Zhang and W J Weber, Acta Mater. 61, 467 (2012)

    Article  ADS  Google Scholar 

  34. S Skaftouros, K Özdoğan, E Şaşıoğlu and I. Galanakis, Phys. Rev. B 87, 024420 (2013)

    Article  ADS  Google Scholar 

  35. I Galanakis, P H Dederichs and N Papanikolaou, Phys. Rev. B 66, 174429 (2002)

    Article  ADS  Google Scholar 

  36. G K H Madsen and D J Singh, Comput. Phys. Commun. 175, 67 (2006)

    Article  ADS  Google Scholar 

  37. Y Guermit, M Caid, D Rached, M Drief, H Rekab-Djabri, T Lantri, H Rached and N Benkhettou, Int. J. Thermophys. 42, 86 (2021)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Laboratoire des Matériaux Magnétiques, Faculté des Sciences exactes, Université Djillali Liabès de Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algeria

    B M Turki, H Righi, D Rached, M Caid, H Rached & N Benkhettou

  2. Département Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, BP 182, 38000, Tissemsilt, Algeria

    Y Rached

  3. Laboratoire d’Etudes Physique des Matériaux, Université des Sciences et de Technologies USTO-MB, BP 1505, El M’Naouar, Oran, Algeria

    Y Rached

  4. Département des Sciences Exactes, École Normale Supérieure de Bou Saâda, 28001, Bou Saâda, Algeria

    M Caid

  5. Department of Physics, Faculty of Exact Sciences and Informatics (FSEI), Hassiba Benbouali University of Chlef (UHBC), 02000, Chlef, Algeria

    H Rached

Authors
  1. B M Turki
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. H Righi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Y Rached
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. D Rached
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. M Caid
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. H Rached
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. N Benkhettou
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to D Rached.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Turki, B.M., Righi, H., Rached, Y. et al. A comprehensive computational investigation of the physical properties of the novel quaternary Heusler alloys TiZrRhX (X = Al, Ga). Pramana - J Phys 97, 180 (2023). https://doi.org/10.1007/s12043-023-02658-2

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s12043-023-02658-2

Keywords

PACS Nos

Search

Navigation