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The European Physical Journal B

, Volume 56, Issue 1, pp 1–5 | Cite as

Ab initio study of the structural and elastic properties of spinels MgX2O4(X = Al, Ga, In) under pressure

  • A. BouhemadouEmail author
  • R. Khenata
  • F. Zerarga
Solids and Liquids

Abstract.

We perform ab initio calculations using a pseudo-potential plane-wave method based on density functional theory, within the local density approximation and generalized gradient approximation, in order to determine and predict the pressure dependence of structural and elastic properties of spinel compounds: MgAl2O4, MgGa2O4 and MgIn2O4. The results are in agreement with the available experimental data and other theoretical calculations.

PACS.

71.20.Nr Semiconductor compounds 71.15.Mb Density functional theory, local density approximation, gradient and other corrections 62.20.Dc Elasticity, elastic constants 74.62.Fj Pressure effects 

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References

  1. S.H. Wei, S.B. Zhang, Phys. Rev. B 63, 045112 (2001) CrossRefADSGoogle Scholar
  2. Shang-D. Mo, W.Y. Ching, Phys. Rev. B 54, 16555 (1996) CrossRefADSGoogle Scholar
  3. R. Khenata, M. Sahnoun, H. Baltache, M. Rérat, A.H. Reshak, Y. Al-Douri, B. Bouhafs, Phys. Lett. A 344, 271 (2005) CrossRefADSzbMATHGoogle Scholar
  4. Yong-Nian Xu, W.Y. Ching, Phys. Rev. B 43, 4461 (1991) CrossRefADSGoogle Scholar
  5. A. Wanner, Materials Science and Engineering A 248, 35 (1998) CrossRefGoogle Scholar
  6. A. Martin Pandàs, Aurora Costales, M.A. Blanco, J.M. Recio, V. Luaña, Phys. Rev. B 62, 13970 (2000) CrossRefGoogle Scholar
  7. C. Aksel, B. Rand, F.L. Riley, P.D. Warren, J. Eur. Ceram. Soc. 22, 745 (2002) CrossRefGoogle Scholar
  8. A. Yoneda, J. Phys. Earth 38, 19 (1990) Google Scholar
  9. A. Chopelas, Phys. Chem. Minerals 23, 25 (1996) CrossRefADSGoogle Scholar
  10. P. Thibaudeau, F. Gervais, J. Phys.: Condens. Matter 14, 3543 (2002) CrossRefADSGoogle Scholar
  11. A. Ibarra, R. Vila, F.A. Garner, J. Nuclear Materials 233, 1336 (1996) CrossRefADSGoogle Scholar
  12. I.V.A. Charkin, D.W. Cooke, V.T. Gritsyna, M. Ishimaru, K.E. Sickafus, Vacuum 58, 2 (2000) CrossRefGoogle Scholar
  13. T. Suzuki, G.S. Murugan, Y. Ohishi, J. Luminescence 113, 265 (2005) CrossRefADSGoogle Scholar
  14. R. Khenata, H. Baltache, M. Sahnoun, A. Bouhemadou, B. Bouhafs, M. Rérat, Algerian J. Adv. Materials 3, 171 (2006) Google Scholar
  15. J.M. Leger, J. Haines, M. Schmidt, J.P. Petitet, A.S. Pereira, J.A.H. daJordana, Nature 383, 401 (1996) CrossRefADSGoogle Scholar
  16. W. Jones, L.J. Miles, Proc. Br. Ceram. Soc. 19, 161 (1971) Google Scholar
  17. A. Govindaraj, E. Flahaut, C. Laurent, A. Peigney, A. Rousset, C.N.R. Rao, J. Mater. Res. 14, 2567 (1999) ADSGoogle Scholar
  18. G. Gusmano, G. Montesperelli, E. Traversa, G. Mattogno, J. Am. Ceram. Soc. 76, 743 (1993) CrossRefGoogle Scholar
  19. N.J. van der Laag, Environnemental effects on the fracture of oxide ceramics, Doctorat thesis, Technical University-Eindhoven (2002) Google Scholar
  20. T. Irifune, K. Fujino, E. Ohtani, Nature 349, 409 (1991) CrossRefADSGoogle Scholar
  21. W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965) CrossRefADSMathSciNetGoogle Scholar
  22. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys.: Condens. Matter 14, 2717 (2002) CrossRefADSGoogle Scholar
  23. D.M. Ceperly, B.J. Alder, Phys. Rev. Lett. 45, 566 (1980) CrossRefADSGoogle Scholar
  24. J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981) CrossRefADSGoogle Scholar
  25. J.P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) CrossRefADSGoogle Scholar
  26. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976) CrossRefADSMathSciNetGoogle Scholar
  27. R.J. Hill, J.R. Graig, G.V. Gibbs, Phys. Chem. Miner. 4, 317 (1979) CrossRefADSGoogle Scholar
  28. L.W. Finger, R.M. Hazen, A.M. Hofmeister, Phys. Chem. Miner. 13, 215 (1986) CrossRefADSGoogle Scholar
  29. R. Pandey, J.D. Gale, S.K. Sampath, J.M. Recio, J. Am. Ceram. Soc. 82, 3337 (1999) CrossRefGoogle Scholar
  30. J.M. Recio, R. Franco, A.M. Pandàs, M.A. Blanco, L. Pueyo, Phys. Rev. B 63, 184101 (2001) CrossRefADSGoogle Scholar
  31. P. D'arco, B. Silvi, C. Roetti, R. Orlando, J. Geophys. Res. 96, 6107 (1991) ADSCrossRefGoogle Scholar
  32. P. Fischer, Z. Kristallogr. 124, 275 (1967) CrossRefGoogle Scholar
  33. M.B. Kruger, J.H. Nguyen, W. Caldwell, R. Jeanloz, Phys. Rev. B 56, 1 (1997) CrossRefADSGoogle Scholar
  34. D. Semione, C. Dodane-Thiriet, D. Gosset, P. Daniel, M. Beauvy, J. Nuclear Materials 300, 151 (2002) CrossRefADSGoogle Scholar
  35. M. Catti, G. Valerio, R. Dovise, M. Causà, Phys. Rev. B 49, 14179 (1994) CrossRefADSGoogle Scholar
  36. F.D. Murnaghan, Proc. Natl. Acad. Sci. 30, 244 (1944) zbMATHCrossRefADSMathSciNetGoogle Scholar
  37. V. Milman, M.C. Warren, J. Phys.: Condens. Matter 13, 214 (2001) Google Scholar
  38. V. Milman, M.C. Warren, J. Phys.: Condens. Matter 13, 5585 (2001) CrossRefADSGoogle Scholar
  39. V. Milman, B. Winkler, M.I.J. Probert, J. Phys.: Condens. Matter 17, 2233 (2005) CrossRefADSGoogle Scholar
  40. G.V. Lewis, R.A.C. Catlow, J. Phys. C: Solid State Phys. 18, 1149 (1985) CrossRefADSGoogle Scholar
  41. U.D. Wdowik, K. Parliñski, A. Siegel, J. Phys. Chem. Solids 67, 1477 (2006) CrossRefADSGoogle Scholar
  42. H.J. Reichman, S.D. Jacobsen, American Mineralogist 89, 1061 (2004) Google Scholar

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Authors and Affiliations

  1. 1.Department of PhysicsFaculty of Science, University of SetifSetifAlgeria
  2. 2.Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de MascaraMascaraAlgeria

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