Electronic structure and bonding of the hydrides Mg 3TH 7 (T = Mn, Re) from first principles

Solid State Sciences

Volumn 14, Issue 5, 2012, Pages 639-643

  Matar, S F ^a   Nakhl, M ^b   Zakhour, M ^b  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b LEBANESE UNIVERSITY   (Lebanon)

Author keywords

Bader charge; Chemical bonding; DFT; Electronic structures; Hydrogen; Salt like hydrides

Indexed keywords

BADER CHARGE; CHEMICAL BONDINGS; COMPLEX ANIONS; DESORPTION ENERGY; DFT; ELECTRONIC DENSITY; FIRST-PRINCIPLES; IONIC CHARGE; PSEUDOPOTENTIALS;

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DESORPTION; ELECTRONIC STRUCTURE; HYDRIDES; HYDROGEN; RHENIUM; RHENIUM COMPOUNDS;

MANGANESE;

EID: 84859400223     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2012.03.001     Document Type: Article

References (28)

1. W. Bronger Angew. Chem. Int. Ed. 30 1991 759
2. W. Bronger, and G. Auffermann Chem. Mater. 10 1998 2723
3. S.Zh. Karazhanov, U. Sheripov, and A.G. Ulyashin Phil. Mag. 89 2009 1111
4. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
5. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133
6. M. Morinaga, H. Yukawa, K. Nakatsuka, and M. Takagi J. Alloys Compd. 330-332 2002 20
7. Hartree-Fock-Slater method for materials science: the DV-Xα method for design and characterization of materials Hirohiko Adachi, Takashi Mukoyama, and Jun Kawai Materials Science Series 2010 Springer Heidelberg, Germany
8. M. Bortz, B. Bertheville, K. Yvon, E.R. Movlaev, N. Verbetsky, and F. Fauth J. Alloys Compounds 279 1998 L8 L10
9. E. Orgaz, and M. Gupta J. Alloys Compounds 330-332 2002 323
10. B. Huang, K. Yvon, and P. Fischer J. Alloys Compd. 197 1993 97
11. W. Bronger, K. Jansen, and G. Auffermann J. Alloys Compd 199 1993 47
12. S.F. Matar J. Prog. Solid State Chem. 38 1-4 2010 1 37
13. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
14. E. Sanville, S. Kenny, R. Smith, and G. Henkelman J. Comp. Chem. 28 2007 899
15. D. Vanderbilt Phys. Rev. B 41 1990 7892
16. J. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
17. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling Numerical Recipes 1986 Cambridge University Press New York
18. P.E. Blöchl Phys. Rev. B 50 1994 17953
19. M. Methfessel, and A.T. Paxton Phys. Rev. B 40 1989 3616
20. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
21. A.R. Williams, J. Kübler, and C.D. Gelatt Phys. Rev. B 19 1979 6094
22. V. Eyert The Augmented Spherical Wave Method - A Comprehensive Treatment, Lect. Notes Phys 2007 719, Springer Berlin Heidelberg
23. R. Hoffmann Angew. Chem. Int. Ed. Engl. 26 1987 846
24. O.I. Velikikhatnyi, and P.N. Kumta Mater. Sci. Eng. B 140 2007 114
25. A. Balakrishnan, V. Smith, and B.P. Stoicheff Phys. Rev. Lett. 68 1992 2149
26. M. Yamaguchi, and E. Akiba Cahn Haasen Kramers Materials Science and Technology 3B 1994 VCH N.Y 333
27. S.F. Matar, A.F. Al Alam, M. Nakhl, R. Pöttgen, B. Chevalier, and N. Ouaini Solid State Sci. 13 2011 1704
28. J.N. Chotard, Y. Filinchuk, B. Revaz, and K. Yvon Angew. Chem. 118 2006 7934