Interplay of negative pressure and hydrogen chemical effects in CeRhSn from first principles

European Physical Journal B

Volumn 65, Issue 4, 2008, Pages 491-498

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

^a UNIVERSITÉ DE BORDEAUX   (France)

^b HOLY SPIRIT UNIVERSITY OF KASLIK USEK   (Lebanon)

Author keywords

[No Author keywords available]

Indexed keywords

CE 4F STATES; CHEMICAL BONDINGS; CHEMICAL EFFECTS; DISCRETE MODELS; FIRST PRINCIPLES; INTERMETALLIC HYDRIDES; LOCAL SPIN DENSITY FUNCTIONAL THEORIES; NEGATIVE PRESSURES; SPIN POLARIZED; TRIVALENT CERIUMS; VALENCE STATES; VOLUME EXPANSIONS;

CERIUM COMPOUNDS; CHEMICAL ANALYSIS; CHEMICAL BONDS; CHEMICAL PROPERTIES; CRYSTALLOGRAPHY; DENSITY FUNCTIONAL THEORY; HYDROGEN; MAGNETIC MOMENTS; MAGNETIC STRUCTURE; SPIN DYNAMICS;

CERIUM;

EID: 55849146265     PISSN: 14346028     EISSN: 14346036     Source Type: Journal    
DOI: 10.1140/epjb/e2008-00369-4     Document Type: Article

References (35)

1. D.T. Adroja, S.K. Malik, B.D. Padalia, R. Vijayaraghavan, Solid State Commun. 66, 1201 (1988)
2. A. Szytuła, J. Leciejewicz, Handbook of Crystal Structures and Magnetic Properties of Rare Earth Intermetallics (CRC Press, Boca Raton, Florida, 1994)
3. J.F. Riecken, G. Heymann, T. Soltner, R.-D. Hoffmann, H. Huppertz, D. Johrendt, R. Pöttgen, Z. Naturforsch. 60b, 821 (2005).
4. J.F. Riecken, W. Hermes, B. Chevalier, R.-D. Hoffmann, F.M. Schappacher, R. Pöttgen, Z. Anorg. Allg. Chem. 633, 1094 (2007)
5. T. Schmidt, D. Johrendt, C.P. Sebastian, R. Pöttgen, K. Lstrok;a̧tka, R. Kmieć, Z. Naturforsch. 60b, 1036 (2005)
6. V.A. Yartys, R.V. Denys, B.C. Hauback, H. Fjellvåg, I.I. Bulyk, A.B. Riabov, Ya.M. Kalychak, J. Alloys Comp. 330-332, 132 (2002)
7. B. Chevalier, A. Wattiaux, J.-L. Bobet, J. Phys. Condens. Matt. 18, 1743 (2006)
8. B. Chevalier, C.P. Sebastian, R. Pöttgen, Solid State Sci. 8, 1000 (2006)
9. B. Chevalier, M.L. Kahn, J.-L. Bobet, M. Pasturel, J. Etourneau,J. Phys. Condens. Mat. 14, L365 (2002)
10. B. Chevalier, S.F. Matar, Phys. Rev. B 70, 174408 (2004)
11. B. Chevalier, S.F. Matar, J. Sanchez Marcos, J.R. Fernandez, Physica B: Condensed Mat. 378-380, 795 (2006)
12. P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964)
13. W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965)
14. J. Kübler, V. Eyert, Electronic structure calculations in Materials Science and Technology, Vol3A: Electronic and Magnetic Properties of Metals and Ceramics Part I, edited by K.H.J. Buschow (VCH, Verlag, Weinheim, 1992), pp. 1-145
15. G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
16. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)
17. G. Kresse, J. Joubert, Phys. Rev. B 59, 1758 (1999)
18. J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
19. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980)
20. A.R. Williams, J. Kübler, C.D. Gelatt,Phys. Rev. B 19, 6094 (1979)
21. V. Eyert, The Augmented Spherical Wave Method - A Comprehensive Treatment (Lect. Notes Phys. Springer, Berlin Heidelberg, 2007), Vol. 719
22. V. Eyert, K.-H. Höck, Phys. Rev. B 57, 12727 (1998)
23. V. Eyert, J. Comput. Phys. 124, 271 (1996)
24. B. Chevalier, S.F. Matar, Phys. Rev. B 70, 174408 (2004)
25. V. Eyert, C. Laschinger, T. Kopp, R. Frésard, Chem. Phys. Lett. 385, 249 (2004)
26. S.F. Matar, E. Gaudin, B. Chevalier, R. Pöttgen, Solid State Sci. 9, 274 (2007)
27. B.N. Harmon, V.P. Antropov, A.I. Liechtenstein, I.V. Solovyev, V.I. Anisimov, J. Phys. Chem. Solids 56, 1521 (1995)
28. S.F. Matar, J.F. Riecken, B. Chevalier, R. Pöttgen, A.F. Al Alam, V. Eyert, Phys. Rev. B 76, 174434 (2007)
29. R. Hoffmann, Angew. Chem. Int. Ed. Engl. 26, 846 (1987)
30. R. Dronskowski, P.E. Blöchl, J. Phys. Chem. 97, 8617 (1993)
31. G. Bester, M. Fähnle, J. Phys: Condens. Mat. 13, 11541 (2001)
32. P.W. Atkins, Molecular Quantum Mechanics, 2nd edn. (Oxford University Press, Oxford, 1983), p. 257
33. J.F. Janak, Phys. Rev. B 16, 255 (1977)
34. S.F. Matar, A. Mavromaras,J. Solid State Chem. 149, 449 (2000)
35. W. Humphrey, A. Dalke, K. Schulten, J. Molec. Graphics 14, 33 (1996)