Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb

Solid State Sciences

Volumn 13, Issue 5, 2011, Pages 948-952

  Matar, S F ^a   Gaudin, E ^a   Chevalier, B ^a   Pottgen R ^b  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

Chemical effect; Electronic structures DFT; Hydrogen; Intermetallics; Magnetic materials

Indexed keywords

BINARY ALLOYS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GROUND STATE; HYDROGEN; HYDROGENATION; INTERMETALLICS; MAGNETIC MATERIALS;

AB INITIO; AB INITIO STUDY; ANTIFERROMAGNETIC GROUND STATE; CHEMICAL EFFECT; HYDROGENATION EFFECTS; VALENCE CHANGE;

ANTIMONY COMPOUNDS;

EID: 79955483993     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2011.02.011     Document Type: Article

References (34)

1. O.L. Sologub, and P.S. Salamakha Rare earth-antimony systems K.A. Gschneidner Jr. J.-C.G. Bünzli, V.K. Pecharsky, Handbook on the Physics and Chemistry of Rare Earths Vol. 33 2003 Elsevier Amsterdam 35 146 (Chapter 212)
2. K. Hartjes, and W. Jeitschko J. Alloys Compd 226 1995 81
3. S.K. Malik, and D.T. Adroja Phys. Rev. B 43 1991 6277
4. T. Sasakawa, K. Shigetoh, D. Hirata, K. Umeo, and T. Takabatake Physica B 359-361 2005 111
5. E. Gaudin, B. Chevalier, W. Hermes, U. Ch. Rodewald, and R. Pöttgen J. Solid State Chem. 182 2009 1827
6. B. Chevalier, R. Decourt, B. Heying, F.M. Schappacher, U. Ch. Rodewald, R.-D. Hoffmann, R. Pöttgen, R. Eger, and A. Simon Chem. Mater. 19 2007 28
7. V.A. Yartys, B. Ouladdiaf, O. Isnard, O. Yu. Khyzhun, and K.H.J. Buschow J. Alloys Compd. 359 2003 62
8. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864 W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133
9. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
10. G. Kresse, and J. Joubert Phys. Rev. B 59 1999 1758
11. P.E. Blöchl Phys. Rev. B 50 1994 17953
12. J. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
13. E. Sanville, S. Kenny, R. Smith, G. Henkelman, and J. Comp Chem 28 2007 899 http://www.chemistry.mcmaster.ca/aim/aim-0.html
14. A.R. Williams, J. Kübler, and C.D. Gelatt Phys. Rev. B 19 1979 6094
15. V. Eyert The Augmented Spherical Wave Method - A Comprehensive Treatment Lecture Notes in Physics 2007 Springer Heidelberg
16. V. Eyert, and K.H. Höck Phys. Rev. B 57 1998 12727
17. B. Chevalier, W. Hermes, B. Heying, U. Ch. Rodewald, A. Hammerschmidt, S.F. Matar, E. Gaudin, and R. Pöttgen Chem. Mater. 22 2010 5013
18. S. Tencé, S.F. Matar, G. André, E. Gaudin, and B. Chevalier Inorg. Chem. 49 2010 4836
19. R. Hoffmann Angew. Chem. Int. Ed. Engl. 26 1987 846
20. B. Chevalier, and S.F. Matar Phys. Rev. B 70 2004 174408
21. V. Eyert, C. Laschinger, T. Kopp, and R. Frésard Chem. Phys. Lett. 385 2004 249
22. S.F. Matar, E. Gaudin, B. Chevalier, and R. Pöttgen Solid State Sci. 9 2007 274
23. B.N. Harmon, V.P. Antropov, A.I. Liechtenstein, I.V. Solovyev, V.I. Anisimov, and J. Phys Chem. Solids 56 1995 1521
24. S.F. Matar, J.F. Riecken, B. Chevalier, R. Pöttgen, A.F. Al Alam, and V. Eyert Phys. Rev. B 76 2007 174434
25. R.O. Moyer Jr., C. Stantski, J. Tanaka, M.I. Kay, and R. Kleinberg J. Solid State Chem. 3 1971 541
26. W. Bronger, M. Gehlen, and G. Auffermann J. Alloys Compd 176 1991 255
27. K. Kadir, and D. Noréus J. Alloys Compd 209 1994 213
28. H. Kohlmann, R.O. Moyer Jr., T. Hansen, and K. Yvon J. Solid State Chem. 174 2003 35
29. S.F. Matar Prog. Solid State Chem. 38 2010 1
30. O.I. Velikikhatnyi, and P.N. Kumta Mater. Sci. Eng. B 140 2007 114
31. A. Balakrishnan, V. Smith, and B.P. Stoicheff Phys. Rev. Lett. 68 1992 2149
32. S.F. Matar, M. Nakhl, A.F. Al Alam, N. Ouaini, and B. Chevalier Chem. Phys. 377 2010 109
33. P. Mohn Magnetism in the Solid State -an Introduction Springer Series in Solid State Sciences 2003 Springer Heidelberg
34. M. Uhl, S. Matar, and P. Mohn Phys. Rev. B 55 1997 2995