Journal of Superconductivity and Novel Magnetism

, Volume 31, Issue 10, pp 3323–3330 | Cite as

Structural, Elastic, and Electronic Properties of CeN and LuN Using: Ab Initio Study

  • Allal Oualdine
  • Ali BentouafEmail author
  • Amar Chebli
  • Boukhari Nouamane
  • Amel Zahira Bouyakoub
  • Brahim Aïssa
Original Paper


We report on the electronic, structural, and elastic property calculations conducted for the rare-earth (RE) nitride compounds in the rocksalt structure (CeN and LuN compounds) using the full-potential linear muffin-tin orbital method (FP-LMTO) based on the spin density functional theory (DFT) calculations using the LSDA + U approach (local spin density approximation with Hubbard-U corrections). The LSDA + U approximation is applied to the 4f as well as 5d states. Various space groups were considered including the NaCl (Fm-3m (225)), the cesium chloride [CsCl(Pm-3m (221))], and the zinc blende [ZnS(F-43m 216))]. Our obtained results indicate that the NaCl-type structure is stable than all the other phases, while the predicted elastic constants were found to satisfy the mechanical stability. The related mechanical properties such as the anisotropy factor (A), Poisson’s ratio (υ), Young’s modulus (E), and the shear modulus (G) for the same NaCl structure were also calculated. Finally, the band structure calculations of the CeN and LuN have revealed half-metallic and semiconductor behaviour, respectively. The obtained results are presented and in-depth discussed.


FP-LMTO Density of states LDA + U Electronic properties Elastic properties 


  1. 1.
    Hulliger, F., Gschneider, K.A. Jr, Eyring, L. (eds.): Handbook on the Physics and Chemistry of Rare Earths, vol. 4. North-Holland Physics Publishing, New York (1979)Google Scholar
  2. 2.
    Wachter, P., Kaldis, E.: Solid State Commun. 34, 241 (1980)ADSCrossRefGoogle Scholar
  3. 3.
    Granville, S., Ruck, B.J., Budde, F., Koo, A., Pringle, D., Kuchler, F., Bittar, A., Williams, G.V.M., Trodahl, H.J.: Phys. Rev. B 73, 235335 (2006)ADSCrossRefGoogle Scholar
  4. 4.
    Lambrecht, W.R.L.: Phys. Rev. B 62, 13538 (2000)ADSCrossRefGoogle Scholar
  5. 5.
    Duan, C.-G., Sabiryanov, R.F., Liu, J., Mei, W.N., Dowben, P.A., Hardy, J.R.: Phys. Rev. Lett. 94, 237201 (2005)ADSCrossRefGoogle Scholar
  6. 6.
    Hasegawa, A., Yanase, A.: J. Phys. Soc. Jpn. 42, 392 (1977)Google Scholar
  7. 7.
    Horne, M., Strange, P., Temmerman, W.M., Szotek, Z., Svane, A., Winter, H.: J. Phys.: Condens. Matter 16, 5061 (2004)ADSGoogle Scholar
  8. 8.
    Svane, A., Szotek, Z., Temmerman, W.M., Winter, H.: Solid State Commun. 102, 473 (1997)ADSCrossRefGoogle Scholar
  9. 9.
    Landrum, G.A., Dronskowski, R., Niewa, R., Disalvo, F.J.: Chem.-Eur. J. 5, 515 (1999)CrossRefGoogle Scholar
  10. 10.
    Imamura, H., Imahashi, T., Zaimi, M., Sakata, Y.: J. Alloys Compd. 451, 636–693 (2008)CrossRefGoogle Scholar
  11. 11.
    Larson, P., Walter, R.L., Lambrecht, A.C., van Schilfgaarde, M.: Phys. Rev. B 5, 045114 (2007)ADSCrossRefGoogle Scholar
  12. 12.
    Yang, J., Gao, F., Wang, H., Gou, H., Hou, X., Li, Z.: Mater. Chem. Phys. 119, 499–504 (2010)CrossRefGoogle Scholar
  13. 13.
    Lee, T.-Y., Gall, D., Shin, C.-S., Hellgren, N., Petrov, I., Greene, J.E.: J. Appl. Phys. 94, 921 (2003)ADSCrossRefGoogle Scholar
  14. 14.
    Svane, A., Szotek, Z., Temmerman, W.M., Lægsgaard, J., Winter, H.: J. Phys.: Condens. Matter 10, 5309 (1998)ADSGoogle Scholar
  15. 15.
    Iandelli, A., Botti Rend, R., Atti, R.: Acad. Lincei. 25, 129 (1937)Google Scholar
  16. 16.
    von Essen, U., Klemm, W.: Z. Anorg. Allg. Chem. 317, 25 (1962)CrossRefGoogle Scholar
  17. 17.
    Danan, J., de Novion, C., Lallement, R.: Solid State Commun. 7, 1103 (1969)ADSCrossRefGoogle Scholar
  18. 18.
    Schlegel, A., Kaldis, E., Wachter, P., Zürcher, C.H.: Phys. Lett. A 66, 125 (1978)ADSCrossRefGoogle Scholar
  19. 19.
    Olcese, G.L.: J. Phys. F: Metal Phys. 9, 569 (1979)ADSCrossRefGoogle Scholar
  20. 20.
    De, S.K., Chatterjee, S.: J. Phys. C. Solid State Phys. 21, 3261 (1988)ADSCrossRefGoogle Scholar
  21. 21.
    Jakobsen, J.M., Madsen, G.K.H., Jørgensen, J.-E., Olsen, J.S., Gerward, L.: Solid State Commun. 121, 447 (2002)ADSCrossRefGoogle Scholar
  22. 22.
    Rukmangad, A., Aynyas, M., Sanyal, S.: Indian J. Pure Appl. Phys. 47, 114 (2009)Google Scholar
  23. 23.
    Petit, L., Tyer, R., Szotek, Z., Temmerman, W.M., Svane, A.: New J. Phys. 12, 113041 (2010)ADSCrossRefGoogle Scholar
  24. 24.
    Kanchana, V., Vaitheeswaran, G., Zhang, X., Ma, Y., Svane, A., Eriksson, O.: Phys. Rev. B 84, 205135 (2011)ADSCrossRefGoogle Scholar
  25. 25.
    Hohenberg, P., Kohn, W.: Phys. Rev. B 136, 864 (1964)ADSCrossRefGoogle Scholar
  26. 26.
    Murnaghan, F.D.: Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944)ADSCrossRefGoogle Scholar
  27. 27.
    Ciftci, Y.O., Colakoglu, K., Deligoz, E., Ozisik, H.: Mater. Chem. Phys. 108, 120 (2008)CrossRefGoogle Scholar
  28. 28.
    Svane, A., Szotek, Z., Temmerman, W.M., Lægsgaard, J., Winter, H.: J. Phys.: Cond. Matter 10, 5309 (1998)ADSGoogle Scholar
  29. 29.
    Svane, A., Temmerman, W.M., Szotek, Z., Lægsgaard, J., Winter, H.: Intern. J. Quantum Chem. 77, 799 (2000)CrossRefGoogle Scholar
  30. 30.
    Staun Olsena, J., Jørgensen, J.E., Gerwardc, L., Vaitheeswarand, G., Kanchanae, V., Svanef, A.: J. Alloys Compd. 533, 29–32 (2012)CrossRefGoogle Scholar
  31. 31.
    Mayer, B., Anton, H., Bott, E., Methfessel, M., Sticht, J., Schmidt, P.C.: Intermetallics 11, 23 (2003)CrossRefGoogle Scholar
  32. 32.
    Johnston, L., Keeler, G., Rollins, R., Spicklemire, S.: SolidStatePhysics Simulations. The Consortium for Upper Level Physics Software. Wiley, NewYork (1996)Google Scholar
  33. 33.
    Schreiber, E., Anderson, O.L., Soga, N.: Elastic constants and their measurements. McGraw-Hill, New York (1973)Google Scholar
  34. 34.
    Nye, J.F.: Physical properties of crystals. Oxford University Press, Oxford (1985)Google Scholar

Copyright information

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

Authors and Affiliations

  • Allal Oualdine
    • 1
  • Ali Bentouaf
    • 2
    • 3
    Email author
  • Amar Chebli
    • 2
  • Boukhari Nouamane
    • 4
  • Amel Zahira Bouyakoub
    • 2
  • Brahim Aïssa
    • 5
    • 6
  1. 1.Physics DepartmentUniversity of Sidi Bel-AbbesSidi Bel-AbbesAlgeria
  2. 2.Laboratory of Physico-Chemitry of Advanced MaterialsUniversity of Djillali LiabèsSidi Bel-AbbesAlgeria
  3. 3.Faculty of TechnologyUniversity of Dr. Moulay TaharSaidaAlgeria
  4. 4.Laboratoire Microscope Electronique et Science des MatériauxUniversité des Sciences et de la Technologie d’Oran Mohamed BoudiafOranAlgeria
  5. 5.Qatar Environment and Energy Research InstituteHamad Bin Khalifa University, Qatar FoundationDohaQatar
  6. 6.Institut National de la Recherche Scientifique, Centre INRS-EMTVarennesCanada

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