First principles investigations of the hydrogenation effects on the electronic structure and the chemical bonding of CeIrAl

Solid State Sciences

Volumn 13, Issue 9, 2011, Pages 1704-1708

  Matar, Samir F ^a   Al Alam, Adel F ^b,e   Nakhl, Michel ^c   Pöttgen, Rainer ^d   Chevalier, Bernard ^a   Ouaini, Naïm ^b  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b HOLY SPIRIT UNIVERSITY OF KASLIK USEK   (Lebanon)

^c LEBANESE UNIVERSITY   (Lebanon)

^d UNIVERSITY OF MÜNSTER   (Germany)

^e NOTRE DAME UNIVERSITY   (Lebanon)

Author keywords

Bader; Chemical bonding; DFT; Electronic structures; Hydrogen; Intermetallics

Indexed keywords

BINARY ALLOYS; CERIUM; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGENATION; INTERMETALLICS; TERNARY ALLOYS;

BADER; CHEMICAL BONDINGS; COVALENTLY BONDED; ENERGY DIFFERENCES; FIRST-PRINCIPLES INVESTIGATIONS; HYDROGEN ABSORPTION; HYDROGENATION EFFECTS; VALENCE CHANGE;

CHEMICAL BONDS;

EID: 80052262558     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2011.06.021     Document Type: Article

References (29)

1. A. Szytuła, and J. Leciejewicz Handbook of Crystal Structures and Magnetic Properties of Rare Earth Intermetallics 1994 CRC Press Boca Raton
2. T. Ueda, D. Honda, T. Shiromoto, N. Metoki, F. Honda, K. Kaneko, Y. Haga, T.D. Matsuda, T. Takeuchi, A. Thamizhavel, K. Sugiyama, K. Kindo, R. Settai, and Y. Onuki J. Phys. Soc. Jpn. 74 2005 2836
3. E. Gaudin, B. Chevalier, B. Heying, U.C. Rodewald, and R. Pöttgen Chem. Mater. 17 2005 2693
4. A. Jayaraman, W. Lowe, L.D. Longinotti, and E. Bucher Phys. Rev. Lett. 36 1976 366
5. B. Chevalier, R. Decourt, B. Heying, F.M. Schappacher, U.C. Rodewald, R.-D. Hoffmann, R. Pöttgen, R. Eger, and A. Simon Chem. Mater. 19 2007 28
6. S.F. Matar Phys. Rev. B 75 2007 104422
7. D.T. Adroja, B.D. Rainford, L. Menon, and S.K. Malik J. Phys. Condens. Matter 9 1997 4743
8. J.-L. Bobet, B. Chevalier, B. Darriet, M. Nakhl, F. Weill, and J. Etourneau J. Alloys Compd. 317-318 2001 67
9. W. Hermes, S.F. Matar, and R. Pöttgen Z. Naturforsch. 64b 2009 901
10. S.K. Malik, P. Raj, A. Sathyamoorthy, K. Shashikala, N. Narish Kumar, and L. Menon Phys. Rev. B 63 2001 172418
11. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
12. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
13. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
14. G. Kresse, and J. Joubert Phys. Rev. B 59 1999 1758
15. P.E. Blöchl Phys. Rev. B 50 1994 17953
16. J. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
17. E. Sanville, S. Kenny, R. Smith, and G. Henkelman J. Comp. Chem. 28 2007 899 and a web ref http://www.chemistry.mcmaster.ca/aim/aim-0.html
18. A.R. Williams, J. Kübler, and C.D. Gelatt Phys. Rev. B 19 1979 6094
19. V. Eyert The Augmented Spherical Wave Method - A Comprehensive Treatment Lecture Notes in Physics 2007 Springer Heidelberg
20. R. Hoffmann Angew. Chem. Int. Ed. Engl. 26 1987 846
21. V. Paul-Boncour, and S.F. Matar Phys. Rev. B 70 2004 184435
22. B. Chevalier, J.-L. Bobet, M.L. Kahn, F. Weill, and J. Etourneau J. Alloys Compd. 334 2002 20
23. S.F. Matar Prog. Solid State Chem. 38 2010 1
24. S.F. Matar, M. Nakhl, A.F. Al Alam, M. Zakhour, and N. Ouaini Solid State Sci. 13 2011 569
25. O.I. Velikikhatnyi, and P.N. Kumta Mater. Sci. Eng. B. 140 2007 114
26. A. Balakrishnan, V. Smith, and B.P. Stoicheff Phys. Rev. Lett. 68 1992 2149
27. J. Osterwalder, T. Riesterer, L. Schlapach, F. Vaillant, and D. Fruchart Phys. Rev. B 31 1985 8311
28. S.F. Matar, E. Gaudin, B. Chevalier, and R. Pöttgen Solid State Sci. 13 2011 948
29. P. Mohn Magnetism in the Solid State - an Introduction. Springer Series in Solid State Sciences 2003 Springer Heidelberg