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Insight into Phase Transition, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of TbTe: a DFT Investigation

  • S. N. Tripathi
  • Vipul Srivastava
  • S. P. Sanyal
Original Paper
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Abstract

Theoretical investigation on TbTe for its structural, electronic, magnetic, and thermodynamic stuffs has been carried within density functional theory (DFT) as implemented in WIEN2K code. TbTe was found stable in ferromagnetic phase. The calculated ground-state parameters were found in a good agreement with the experimental data. The compound was found to have a structural stability in cubic B1 (NaCl-type structure) phase, but under the application of high pressure (at 27 GPa), it undergone to B2 (CsCl-type structure) phase of pressure. The second-order elastic constants and mechanical properties like Young’s modulus, Shear modulus, Poisson ratio, Cauchy pressure (C12–C44), and Pugh’s ratio (B/G) were calculated. The present calculations confirmed the ductile nature of TbTe. Further, the thermodynamic investigations have been carried using quasi-harmonic Debye approximation. We have calculated the pressure and temperature dependence of Debye temperature (𝜃D), bulk modulus (B), thermal expansion (α), heat capacities (CV), and entropy (S) in the temperature range of 0 to 1000 K and pressure range of 0 to 25 GPa.

Keywords

TbTe Electronic structure Magnetic properties Mechanical properties Phase transition Thermodynamics 
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References

  1. 1.
    Horne, M., Strange, P., Temmerman, W.M., Szotek, Z., Svane, A., Winter, H.: J. Phys. Condens. Matter 16, 5061 (2004)ADSCrossRefGoogle Scholar
  2. 2.
    Butcher, E., Andres, K., Disalvo, F.J., Maita, J.P., Gossard, A.C., Cooper, A.S., Hull, G.W.: Phys. Rev. B 11, 500 (1975)ADSCrossRefGoogle Scholar
  3. 3.
    Eilling, A., Schiling, J.S., Bach, H.: In: J.S. Schiling, R.N. Shelton (eds.) North Holland, New York, pp. 385–396 (1981)Google Scholar
  4. 4.
    Westerhold, K., Bach, H., Wendemuth, R., Methfessel, S.: Solid State Comm. 31, 961 (1979)ADSCrossRefGoogle Scholar
  5. 5.
    Wachter, P.: Handbook on the physics and chemistry of rare earths, vol. 19 chapter 132 (1994)Google Scholar
  6. 6.
    Jayaraman, A., Narayanamurthi, V., Bucher, E., Maines, R.G.: Phys. Rev. Lett. 25, 1430 (1970)ADSCrossRefGoogle Scholar
  7. 7.
    Varma, C.M.: Rev. Mod. Phys. 48, 219 (1976)ADSCrossRefGoogle Scholar
  8. 8.
    Varma, C.M., Heine, V.: Phys. Rev. B 11, 4763 (1975)ADSCrossRefGoogle Scholar
  9. 9.
    Vaitheeswaran, G., Kanchana, V., Heathman, S., Idiri, M., LeBihan, T., Svane, A., Delin, A., Johansson, B.: Phys. Rev. B 75, 184108 (2007)ADSCrossRefGoogle Scholar
  10. 10.
    Nakanishi, Y., Sakon, T., Motokawa, M., Suzuki, T., Yoshizawa, M.: Phys. Rev. B 69, 144427 (2003)ADSCrossRefGoogle Scholar
  11. 11.
    Gordienko, S.P.: Powder Metallurgy and Metal Ceramics 40, 58 (2001)CrossRefGoogle Scholar
  12. 12.
    Srivastava, V., Bhanjakar, S., Sanyal, S.P.: Physica B 406, 2158 (2011)ADSCrossRefGoogle Scholar
  13. 13.
    Al-Qaisi, S., Abu-Jafar, M.S., Gopir, G.K., Khenata, R.: Phase Transit. 89, 1155 (2016)CrossRefGoogle Scholar
  14. 14.
    Petit, L., Szotek, Z., Luders, M., Temmerman, W.M., Svana, A.: Phys. Rev. B 90, 035110 (2014)ADSCrossRefGoogle Scholar
  15. 15.
    Hasni, L., Ameri, M., Bensaid, D., Ameri, I., Mesbah, S., Al-Douri, Y., Coutinho, J.: J. Sup. Cond. Novl. Magnetism 30, 341 (2017)Google Scholar
  16. 16.
    Wu, Z., Cohen, R.E.: Phys. Rev. B 73, 235116 (2006)ADSCrossRefGoogle Scholar
  17. 17.
    Blaha, P., Schwarz, K., Madsen, G.K.H., Kuasnicke, D., Luitz, J.: Introduction to WIEN2K, an Augmented Plane Wane plus Local Orbitals Program for Calculating Crystal Properties. Vienna University of Technology, Vienna, Austria (2001)Google Scholar
  18. 18.
    Schwarz, K., Blaha, P., Madsen, G.K.H.: Comp. Phys. Commun. 147, 71 (2002)ADSCrossRefGoogle Scholar
  19. 19.
    Hedin, L., Lundqvist, B.I.: J. Phys. C 4, 2064 (1971)ADSCrossRefGoogle Scholar
  20. 20.
    Birch, F.: J. Appl. Phys. 9, 279 (1938)ADSCrossRefGoogle Scholar
  21. 21.
    de-la- Roza, O., Abbasi-Perez, D., Luaea, V.: Comput. Phys. Commun. 182, 2232 (2011)ADSCrossRefGoogle Scholar
  22. 22.
    Dar, S.A., Srivastava, V., Sakalle, U.K.: Mater. Res. Express 4, 086304 (2017)ADSCrossRefGoogle Scholar
  23. 23.
    Dar, S.A., Srivastava, V., Sakalle, U.K.: J. Supercond. Nov. Magn. 30, 3055 (2017)CrossRefGoogle Scholar
  24. 24.
    Hulliger, F., Stucki, F.: J. Physik B 31, 391 (1978)ADSCrossRefGoogle Scholar
  25. 25.
    Sinko, G.V., Smirnov, N.: J. Phys. Condens. Matter 14, 6989 (2002)ADSCrossRefGoogle Scholar
  26. 26.
    Dar, S.A., Srivastava, V., Sakalle, U.K.: J. Electron. Mater. 46, 6870 (2017)ADSCrossRefGoogle Scholar
  27. 27.
    Voigt, W.: Lehrbush der Kristallphysik. Taubner, Leipzig (1928)Google Scholar
  28. 28.
    Mehl, M.J., Klein, B.K., Papaconstantopoulos, D.A. In: Westbrook, J. H., Fleischeir, R. L. (eds.) : Intermetallic compounds: principle and practice. Wiley, New York (1995)Google Scholar
  29. 29.
    Schreiber, E., Anderson, O.L., Soga, N.: Elastic Constants and Measurements. McGraw–Hill, New York (1973)Google Scholar
  30. 30.
    Hill, R.: Proc. Phys. Soc. London 65, 349 (1952)ADSCrossRefGoogle Scholar
  31. 31.
    Pugh, S.F.: Philos. Mag. 45, 823 (1954)CrossRefGoogle Scholar
  32. 32.
    Dar, S.A., Srivastava, V., Sakalle, U.K., Parey, V., Pagare, G.: Mater. Res. Express 4, 106104 (2017)ADSCrossRefGoogle Scholar
  33. 33.
    Haines, J., Leger, J.M., Bocquillon, G.: Annu. Rev. Mater. Sci. 31, 1 (2001)ADSCrossRefGoogle Scholar
  34. 34.
    Dar, S.A., Khandy, S.A., Islam, I., Gupta, D.C., Sakalle, U.K., Srivastava, V., Parrey, K.: Chin. J. Phys. 55, 1769 (2017)CrossRefGoogle Scholar
  35. 35.
    Petit, A.T., Dulong, P.L.: Ann. Chim. Phys. 10, 395 (1819)Google Scholar

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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • S. N. Tripathi
    • 1
  • Vipul Srivastava
    • 2
  • S. P. Sanyal
    • 1
  1. 1.Department of PhysicsBarkatullah UniversityBhopalIndia
  2. 2.Department of PhysicsNRI Institute of Research and TechnologyBhopalIndia

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