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The structural, electronic and thermodynamic properties of LaRuX (X = Si, Ge) compounds

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Abstract

The structural, electronic and thermodynamic properties of LaRuX (X = Si, Ge) compounds are investigated using density functional theory by the Wien2k code. Using the first-principles procedure, the Hubbard parameter of La 5d electrons and Ru 4d electrons of LaRuX (X = Si, Ge) compounds is calculated. In these calculations, the exchange–correlation potential is calculated using the generalized gradient approximation (GGA) and generalized gradient approximation plus Hubbard parameter (GGA + U). The calculated results indicate that LaRuX (X = Si, Ge) compounds are stable in the nonmagnetic phase. The electron density of states and band structure of LaRuX (X = Si, Ge) compounds within GGA and GGA + U approaches in the presence of spin orbit coupling are calculated. The obtained results of the electronic band structure show that LaRuX (X = Si, Ge) compounds have metallic behavior. Furthermore, thermodynamic properties of LaRuX (X = Si, Ge) compounds using the quasi-harmonic Debye model within GGA and GGA + U approaches are investigated.

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References

  1. S Gupta and K G Suresh J. Alloys. Compd. 618 562 (2015)

    Article  Google Scholar 

  2. R Welter, G Venturini, B Malaman and E Ressouche J. Alloys. Compd. 202 165 (1993)

    Article  Google Scholar 

  3. B Chevalier, E Gaudin, S Tencé, B Malaman, J Rodriguez Fernandez, G André and B Coqblin Phys. Rev. B 77 014414 (2008)

    Article  ADS  Google Scholar 

  4. M Krajc and J Hafner ChemCatChem. 8 34 (2016)

    Article  Google Scholar 

  5. J Li, J Wu, H Wang, Y Lu, T Ye, M Sasase, X Wu, M Kitano, T Inoshita and H Hosono Chem. Sci. 10 5712 (2019)

    Article  Google Scholar 

  6. J Wu, J Li, Y Gong, M Kitano, T Inoshita and H Hosono Angew. Chem. Int. Ed. 58 825 (2019)

    Article  Google Scholar 

  7. S A Dar, V Srivastava, S N Tripathi and U KSakalle Eur. Phys. J. Plus 133 541 (2018)

    Article  Google Scholar 

  8. S A Dar J. Mol. Model. 26 35 (2020)

    Article  Google Scholar 

  9. L Ju and S A Dar J. Electr. Mater. 48 4886 (2019)

    Article  ADS  Google Scholar 

  10. G K H Madsen and P Novak Euro Phys. Lett. 69 777 (2005)

    Article  ADS  Google Scholar 

  11. G Madsen and P Novak in WIEN2k-Text Book (2007)

  12. V I Anisimov and O Gunnarsson Phys. Rev. B 43 7570 (1991)

    Article  ADS  Google Scholar 

  13. M A Blanco, E Francisco and V Luana Comput. Phys. Commun. 158 57 (2004)

    Article  ADS  Google Scholar 

  14. A Otero-de-la-Roza, D Abbasi-Perezand and V C Luaña Comput. Phys. Commun. 182 2232 (2011)

    Article  ADS  Google Scholar 

  15. M A Blanco, A M N Pendás, E Francisco, J M Recio and R Franco J. Mol. Struct. (Theochem) 368 245 (1996)

    Article  Google Scholar 

  16. S A Dar, V Srivastava and U K Sakalle J. Mol. Model. 24 52 (2018)

    Article  Google Scholar 

  17. W Kohn and L J Sham Phys. Rev. 140 1133 (1965)

    Article  MathSciNet  ADS  Google Scholar 

  18. P Blaha, K Schwarz, G K H Madsen, D Kvasnicka and J Luitz WIEN2k (An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties) (Vienna: University of Technology) (2014)

    Google Scholar 

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

    Article  ADS  Google Scholar 

  20. J P Perdew, K Burke and M Ernzerhof Phys. Rev. Lett. 78 1396 (1997)

    Article  ADS  Google Scholar 

  21. V I Anisimov, F Aryasetiawan and A Lichtenstein J. Phys. Condens. Matter 9 767 (1997)

    Article  ADS  Google Scholar 

  22. P Debye Ann. Phys. 39 789 (1912)

    Article  Google Scholar 

  23. A T Petit and P L Dulong Ann. Chim. Phys. 10 395 (1819)

    Google Scholar 

Download references

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Authors and Affiliations

  1. Department of Physics, Faculty of Sciences, Mobarakeh Branch, Islamic Azad University, Mobarakeh, Isfahan, Iran

    Shahrzad Talakesh

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  1. Shahrzad Talakesh
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Correspondence to Shahrzad Talakesh.

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Talakesh, S. The structural, electronic and thermodynamic properties of LaRuX (X = Si, Ge) compounds. Indian J Phys 95, 2615–2625 (2021). https://doi.org/10.1007/s12648-020-01909-x

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  • DOI: https://doi.org/10.1007/s12648-020-01909-x

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