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First-Principle Calculations of the Structural, Electronic, and Thermal Properties of Cr2NbSn1 − xPbx Quaternary Heusler Alloys

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Abstract

The electronic structure, elastic, and magnetic properties of the Cr2NbSn1 − xPbx quaternary Heusler alloys have been investigated using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory and implemented in WIEN2k code. The exchange-correlation potential is evaluated using the generalized gradient approximation (GGA) within the Perdew–Burke–Ernzerhof (PBE) parameterization. Our results provide a theoretical study for the mixed Cr2NbSn1 − xPbx Heusler alloys in which no theoretical or experimental data are currently available. The AlCu2Mnl-type (L21) structure is more stable than the CuHg2Ti-type structure at equilibrium volume for the compounds. In their equilibrium L21 structure, all concentrations are magnetic and metallic. However, there is linear variation of the lattice parameter. The bulk modulus, the elastic constants, and the Debye temperature were studied with a variation of composition x of Pb. The mechanical results show that these compounds are mechanically stable. The quasi-harmonic Debye model, as implemented in the Gibbs code, was used to predict the thermal properties of the Cr2NbSn1 − xPbx alloys. These alloys seem to be a potential candidate of spintronic devices.

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References

  1. de Groot, R.A., Mueller, F.M., van Engen, P.G., Buschow, K.H.J.: Phys. Rev. Lett. 50, 2024 (1983)

    Article  ADS  Google Scholar 

  2. Zutic, I., Fabian, J., Das Sarma, S.: Rev. Mod. Phys. 76, 323 (2004)

    Article  ADS  Google Scholar 

  3. Felser, C., Fecher, G.H., Balke, B.: Angew. Chem. Int. Ed. 46, 668 (2007)

    Article  Google Scholar 

  4. Casper, F., Graf, T., Chadov, S., Balke, B., Felser, C.: Semicond. Sci. Technol. 27, 063001 (2012)

    Article  ADS  Google Scholar 

  5. Jia, Z., Misra, R.D.K.: Mater. Technol. 26, 191 (2011)

    Article  Google Scholar 

  6. Winterlik, J., Fecher, G., Felser, C.: Solid State Commun. 145, 475 (2008)

    Article  ADS  Google Scholar 

  7. Blum, C.F.G., Ouardi, S., Fecher, G.H., Balke, B., Kozina, X., Stryganyuk, G., Ueda, S., Kobayashi, K., Felser, C., Wurmehl, S.: Appl. Phys. Lett. 98, 252501 (2011)

    Article  ADS  Google Scholar 

  8. Shutoh, N., Sakurada, S.: J. Alloys Compd. 389, 204 (2005)

    Article  Google Scholar 

  9. Kieven, D., Klenk, R., Naghavi, S., Felser, C., Gruhn, T.: Phys. Rev. B. 81, 075208 (2010)

    Article  ADS  Google Scholar 

  10. Gao, G.Y., Hu, L., Yao, K.L., Luo, B., Liu, N.: J. Alloy. Comp. 551, 539 (2013)

    Article  Google Scholar 

  11. Bainsla, L., Mallick, A.I., Manivel Raja, M., Nigam, A.K., Varaprasad, B.S.D.C.S., Takahash, Y.K., Alam, A., Suresh, K.G., Hono, K.: Phys. Rev. B. 91, 104408 (2015)

    Article  ADS  Google Scholar 

  12. Galanakis, I., Mavropoulos, P., Dederichs, P.H.: J. Phys. D. Appl. Phys. 39, 765 (2006)

    Article  ADS  Google Scholar 

  13. Özdogan, K., Galanakis, I., Sasıoglu, E., Aktas, B.: J. Phys. Condens. Mater. 18, 2905 (2006)

    Article  ADS  Google Scholar 

  14. Parsons, M., Grandle, J., Dennis, B., Neumann, K., Ziebeck, K.: J. Magn. Magn. Mater. 185, 140 (1995)

    Google Scholar 

  15. Wohlfahrth, E.P., Bushow, K.H.J.: Ferromagnetic materials, vol. 4, Elsevier, Amsterdam (1998)

  16. Kandpal, H.C., Fecher, G.H., Felser, C.: J. Phys. D. Appl. Phys. 40, 1507 (2007)

    Article  ADS  Google Scholar 

  17. Andersen, O.K.: Phys. Rev. B. 42, 3060 (1975)

    Article  ADS  Google Scholar 

  18. Kohn, W., Sham, L.J.: Phys. Rev. 140, A1133 (1965)

    Article  ADS  Google Scholar 

  19. Petersen, M., Wagner, F., Hufnagel, L., Scheffler, M., Blaha, P., Schwarz, K.: Comput. Phys. Commun. 126, 294 (2000)

    Article  ADS  Google Scholar 

  20. Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2K, augmented plane wave plus local orbitals program for calculating crystal properties. University of Technology, Vienna (2008)

  21. Kulkova, S.E., Kulkov, S.S., Subashiev, A.V.: Comput. Mater. Sci. 36, 249 (2006)

    Article  Google Scholar 

  22. Blanco, M.A., Martín Pendás, A., Francisco, E., Recio, J.M., Franco, R.: J. Mol. Struct. THEOCHEM. 368, 245 (1996)

    Article  Google Scholar 

  23. Francisco, E., Recio, J.M., Blanco, M.A., Pendas, A.M.: J. Phys. Chem. 102, 1595 (1998)

    Article  Google Scholar 

  24. Blanco, M.A., Francisco, E., Sanjurjo, G.: Phys. Rev. B. 63, 094107 (2001)

    Article  ADS  Google Scholar 

  25. Murnaghan, F.D.: Proc. Natl. Acad. Sci. U. S. A. 30, 5390 (1944)

    Google Scholar 

  26. Vegard, L.: Z. Phys. 5, 17, 1921

  27. Asfour, I., Rached, H., Benalia, S., Rached, D.: J. Alloy. Comp. 676, 440–451 (2016)

    Article  Google Scholar 

  28. Rached, H., Rached, D., Khenata, R., Reshak, A. H., Rabah, M.: Phys. Status Solidi B 246, 1580–1586 (7) (2009)

  29. Asfour, I., Rached, H., Rached, C.D., Labair, M.: J. Alloy. Comp. 742, 736–750 (2018)

    Article  Google Scholar 

  30. Deligoz, E., Colakoglu, K., Ciftci, Y.O.: J. Mater. Sci. 45, 3720–3726 (2010)

    Article  ADS  Google Scholar 

  31. Nye, J.F.: Physical properties of crystals. Oxford University Press (1985)

  32. Frantsevich, I.N., Voronov, F.F., Bokuta, S.A.: In: Frantsevich, I.N. (ed.) Elastic constants and elastic moduli of metals and insulators handbook, vol. 60. Naukova Dumka, Kiev, 1982 (1990)

  33. Peng, F., Chen, D., Yang, X.D.: Solid State Commun. 149, 2135 (2009)

    Article  ADS  Google Scholar 

  34. Chu, F., He, Y., Thome, D.J., Mitchell, T.E.: Scr. Metall. Mater. 33, 1295 (1995)

    Article  Google Scholar 

  35. Hu, W.C., Liu, Y., Li, D.J., Zeng, X.Q., Xu, C.S.: Comput. Mater. Sci. 83, 27 (2014)

    Article  Google Scholar 

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

    Article  ADS  Google Scholar 

  37. Block, T., Carey, M.J., Gurney, B.A., Jepson, O.: Phys. Rev. B. 70, 205114 (2004)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  39. Florez, M., Recio, J.M., Francisco, E., Blanco, M.A., Martin Pendas, A.: Phys. Rev. B. 66, 144112 (2002)

    Article  ADS  Google Scholar 

  40. Francisco, E., Blanco, M.A., Sanjurjo, G.: Phys. Rev. B. 63, 094107 (2001)

    Article  ADS  Google Scholar 

  41. Poirier, J.P.: Introduction to the physics of the Earth’s interior, vol. 39. Cambridge University Press, Oxford (2000)

    Book  Google Scholar 

  42. Hill, R.: Proc. Phys. Soc. A. 65, 349 (1952)

    Article  ADS  Google Scholar 

  43. Debye, P.: Ann. Phys. 397, 89 (1912)

    Google Scholar 

  44. Petit, A.T., Dulong, P.L.: Study on the measurement of specific heat of solids. Ann. Chim. Phys. 10, 395 (1819)

    Google Scholar 

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  1. Département de Technologie des Matériaux, Faculté de Physique, Université des Sciences et de la Technologie d’Oran Mohamed Boudiaf (USTO-MB), BP 1505, El M’naouer, 31000, Oran, Algeria

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Asfour, I. First-Principle Calculations of the Structural, Electronic, and Thermal Properties of Cr2NbSn1 − xPbx Quaternary Heusler Alloys. J Supercond Nov Magn 33, 2837–2850 (2020). https://doi.org/10.1007/s10948-020-05519-w

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