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Ab Initio Investigations of the Structural, Electronic, Magnetic, and Thermal Properties of Cr2TaGe1-xSnx Quaternary Heusler Alloys

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Abstract

The first-principle calculations were performed in the framework of the density functional theory (DFT) using FP-LAPW method as implemented in Wien2k code to determine the structural stability, electronic, and magnetic properties of quaternary Heusler alloys Cr2TaGe1-xSnx (x = 0, 0.25, 0.50, 0.75, 1.00), The results showed that for the compounds, the AlCu2Mnl-type structure is energetically more stable than CuHg2Ti-type structure at the equilibrium volume. The calculated lattice constants for Cr2TaGe and Cr2TaSn are 6.081 Å and 6.311 Å, respectively. For mechanical properties, shear modulus, Young’s modulus, elastic constants, Poisson’s ratio and shear anisotropy factor have studied. Their obtained values reveal that these compounds are mechanically stable. The electronic band structures and density of states of our compounds show a half metallic character with total magnetic moments, − 3.00 μB per formula unit with indirect band gap, 0.569 eV and 0.482 eV for Cr2TaGe and Cr2TaSn respectively. Regarding thermal properties such as the thermal expansion coefficient, heat capacity, and Debye temperature, we have applied a very suitable model for studying thermodynamics quantities called the quasi-harmonic Debye model. On the basis of these results, these alloys are predicted to be good candidates for future spintronic applications.

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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)

    ADS  Google Scholar 

  2. Pickett, W.E., Moodera, J.S.: Phys. Today. 54, 39 (2001)

    ADS  Google Scholar 

  3. Chen, X.Q., Podloucky, R., Rogl, P.: J. Appl. Phys. 100, 113901 (2006)

    ADS  Google Scholar 

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

    ADS  Google Scholar 

  5. Liu, G.D., Dai, H.Y., Lui, H.Y., Chen, J.L., Li, Y.X., Xiao, G., Wu, G.H.: Phys. Rev. B. 77, 14424 (2008)

    ADS  Google Scholar 

  6. Chadov, S., Graf, T., Chadova, K., Dai, X., Casper, F., Fecher, G.H., Felser, C.: Rev. Lett. 107, 047202 (2011)

    ADS  Google Scholar 

  7. Özdoğan, K., Galanakis, I.: J. Magn. Magn. Mater. 321, L34 (2009)

    ADS  Google Scholar 

  8. Luo, H., Ma, L., Zhu, Z., Wu, G., Liu, H., Qu, J., Li, Y.: Physica B. 403, 1797 (2008)

    ADS  Google Scholar 

  9. Graf, T., Felser, C., Parkin Prog, S.: Solid State Chem. 39, 1–50 (2011)

    Google Scholar 

  10. Heusler, F., Starck, W., Haupt, E.: Verh DPG. 5, 220 (1903)

    Google Scholar 

  11. Heusler, F.: Verhandlungen Dtsch. Phys. Ges. 5, 219 (1903)

    Google Scholar 

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

    Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    Google Scholar 

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

    Google Scholar 

  18. Lue, C.S., Kuo, Y.K.: Phys. Rev. B. 66, 085121 (2002)

    ADS  Google Scholar 

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

    ADS  Google Scholar 

  20. Gao, Q., Xie, H.H., Li, L., Lei, G., Deng, J.B., Hu, X.R.: Superlattice. Microst. 85, 536–542 (2015)

    ADS  Google Scholar 

  21. Wang, X., Cheng, Z., Wang, J., Wang, X.L., Liu, G.: J. Mater. Chem. C. 4, 7167–7192 (2016)

    Google Scholar 

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

    ADS  Google Scholar 

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

    Google Scholar 

  24. Dai, X., Liu, G., Fecher, G.H., Felser, C., Li, Y., Liu, H.: J. Appl. Phys. 105, 07E901 (2009)

    Google Scholar 

  25. Asfour, I.: J. Supercond. Nov. Magn. 33, 2837–2850 (2020)

    Google Scholar 

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

    Google Scholar 

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

    ADS  Google Scholar 

  28. 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)

    Google Scholar 

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

    ADS  Google Scholar 

  30. Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77(3), 865 (1996)

    Google Scholar 

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

    Google Scholar 

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

    ADS  Google Scholar 

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

    Google Scholar 

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

    ADS  Google Scholar 

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

    Google Scholar 

  36. Vegard, L.: Z. Phys. 5, 17 (1921)

    ADS  Google Scholar 

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

    Google Scholar 

  38. Asfour, I., Ababou-Girard, S., Sébilleau, D.: Univ. J. Phys. Appl. 13(3), 43–53 (2019)

    Google Scholar 

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

    ADS  Google Scholar 

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

  41. 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, p. 1982. Naukova Dumka, Kiev (1990)

    Google Scholar 

  42. Weller, D., Wu, Y., Stöhr, J., Samant, M.G., Hermsmeier, B.D., Chappert, C.: Phys. Rev. B. 49, 12888 (1994)

    ADS  Google Scholar 

  43. Soulen, R.J., Byers, J.M., Osofsky, M.S., Nadgorny, B., Ambrose, T., Cheng, S.F., Broussard, P.R., Tanaka, C.T., Nowak, J., Moodera, J.S., Barry, A., Coey, J.M.D.: Science. 282, 85 (1998)

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    Google Scholar 

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

    Google Scholar 

Download references

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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

    I. Asfour

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Asfour, I. Ab Initio Investigations of the Structural, Electronic, Magnetic, and Thermal Properties of Cr2TaGe1-xSnx Quaternary Heusler Alloys. J Supercond Nov Magn 34, 647–659 (2021). https://doi.org/10.1007/s10948-020-05756-z

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