YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles

Chemical Physics

Volumn 377, Issue 1-3, 2010, Pages 109-114

  Matar, S F ^a   Nakhl, M ^b   Al Alam, A F ^c   Ouaini, N ^c   Chevalier, B ^a  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b LEBANESE UNIVERSITY   (Lebanon)

^c HOLY SPIRIT UNIVERSITY OF KASLIK USEK   (Lebanon)

Author keywords

ASW; Chemical bonding; CrB type; DFT; Equation of state; FeB type; GGA; Hydrides; VASP

Indexed keywords

EID: 77956573333     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2010.08.022     Document Type: Article

References (35)

1. X. Huang, G.J. Ackland, and K.M. Rabe Nat. Mater. 2 2003 307
2. H. Zahres, M. Acet, W. Stamm, and E.F. Wassermann J. Alloys Compd. 72 1988 80
3. J.-L. Bobet, E. Grigorova, B. Chevalier, M. Khrussanova, and P. Peshev Intermetallics 14 2006 208
4. W.L. Korst Acta Cryst. 66 1962 370
5. M.E. Kirkpatrick, D.M. Bailey, and J.F. Smith Acta. Cryst. 15 1962 252
6. Y.L. Yaropolov, B.N. Verbetsky, V.A. Somenkov, in: Proceeding of Hydrogen Materials Science and Chemistry of Carbon Nanomaterials ÏCHMS'2009", pp. 192-193.
7. J.J. Reilly, and R.H. Wiswall Jr. Inorg. Chem. 7 1968 2254
8. J.F. Smith, and D.A. Hansen Acta Cryst. 18 1965 60
9. K. Klepp, and E. Parthé Acta Cryst. B 36 1980 3093
10. M. Nakhl, B. Chevalier, J.-L. Bobet, and B. Darriet J. Alloys Compd. 299 2000 94
11. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 864
12. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 1133
13. A.F. Al Alam, S.F. Matar, N. Ouaini, and M. Nakhl Eur. Phys. J. B 65 2008 491
14. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
15. S.F. Matar, Progress in Solid State Chem, Intermetallic Hydrides: A Review With ab initio Aspects, (in press), doi:10.1016/j.progsolidstchem.2010. 08.003.
16. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett 45 1980 1196
17. J. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
18. V.I. Anisimov, J. Zaanen, and O.K. Anderson Phys. Rev. B 44 1991 943
19. P.E. Blöchl Phys. Rev. B 50 1994 17953
20. G. Kresse, and J. Joubert Phys. Rev. B 59 1999 1758
21. M. Methfessel, and A.T. Paxton Phys. Rev. B 40 1989 3616
22. W. Tang, E. Sanville, and G. Henkelman J. Phys.: Condens. Matter. 21 2009 084204 And a web ref. http://www.chemistry.mcmaster.ca/aim/aim-0.html
23. A.R. Williams, J. Kübler, and C.D. Gelatt Phys. Rev. B 19 1979 6094
24. V. Eyert The Augmented Spherical Wave Method - A Comprehensive Treatment Lect. Notes Phys. vol. 719 2007 Springer Berlin Heidelberg
25. Z. Wu, and R.E. Cohen Phys. Rev. B 73 2006 235116
26. V. Eyert, and K.-H. Höck Phys. Rev. B 57 1998 12727
27. R. Hoffmann Angew. Chem. Int. Ed. Engl. 26 1987 846
28. S.F. Matar, V. Eyert, CNRS internal report, 1995 (unpublished).
29. R. Dronskowski, and P.E. Blöchl J. Phys. Chem. 97 1993 8617
30. G. Bester, and M. Fähnle J. Phys: Condens. Matter. 13 2001 11541
31. F. Birch J. Geophys. Res. 83 1978 1257
32. S.F. Matar Solid State Sci. 12 2010 59
33. S.W. Peterson, V.N. Sadana, and W.L. Korst J. de Physique (Paris) 25 1964 451
34. S.F. Matar Chem. Phys. Lett. 473 2009 61
35. L. Pauling Nature of the Chemical Bond 3rd ed. 1960 Cornell University Press Ithaca, NY pp. 88-107