Electronic band structure of CaUO4 from first principles

Journal of Solid State Chemistry

Volumn 182, Issue 10, 2009, Pages 2678-2684

  Matar, S F ^a   Demazeau, G ^a  

^a UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

ASW; DFT; ELF; Uranium oxide; VASP

Indexed keywords

CALCIUM COMPOUNDS; CALCULATIONS; CHEMICAL BONDS; ENERGY GAP; EQUATIONS OF STATE; URANIUM DIOXIDE;

ANISOTROPIC COMPRESSION; CHEMICAL BONDINGS; CHEMICAL ENVIRONMENT; COORDINATION SPHERE; ELECTRON LOCALIZATION FUNCTION; ELECTRONIC BAND STRUCTURE; URANIUM OXIDES; VASP;

DENSITY FUNCTIONAL THEORY;

EID: 70349505760     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2009.07.023     Document Type: Article

References (35)

1. Zachariasen W.H. Acta Cryst. 1 (1948) 265
2. Atoji M., and McDermott M.J. Acta Cryst. B 26 (1970) 1540
3. Zachariasen W.H. Acta Cryst. 1 (1948) 281
4. Ostanin S., and Zeller P. Phys. Rev. B 75 (2007) 073101
5. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) 864
6. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) 1133
7. Roy L.E., Durakiewicz T., Martin R.L., Peralta J.E., Scuseria G.E., Olson C.G., Joyce J.J., and Guziewicz E. J. Comput. Chem. 29 (2008) 2288
8. Geng H.Y., Chen Y., Kaneta Y., and Kinoshita M. Phys. Rev. B 75 (2007) 054111
9. Evarestov R.A., Panin A.I., and Bandura A.V. Russ. J. Gen. Chem. 78 (2008) 1823
10. S.F. Matar, Solid State Sci. 11 (2009) 1380-1385
11. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
12. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
13. Kresse G., and Joubert J. Phys. Rev. B 59 (1999) 1758
14. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566
15. Perdew J., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
16. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
17. Becke A.D., and Edgecombe K.E. J. Chem. Phys. 92 (1990) 5397
18. Matar S.F. Solid State Sci. 11 (2009) 894
19. Williams A.R., Kübler J., and Gelatt C.D. Phys. Rev. B 19 (1979) 6094
20. V. Eyert, The augmented spherical wave method-a comprehensive treatment, in: Lecture Notes in Physics, Springer, Berlin, Heidelberg, vol. 719, 2007.
21. Eyert V., and Höck K.-H. Phys. Rev. B 57 (1998) 12727
22. Eyert V. J. Comput. Phys. 124 (1996) 271
23. Bester G., and Fähnle M. J. Phys. Condens. Matter 13 (2001) 11541
24. Hoffmann R. Angew. Chem. Int. Ed. Engl. 26 (1987) 846
25. Dronskowski R., and Blöchl P.E. J. Phys. Chem. 97 (1993) 8617
26. Birch F. J. Geophys. Res. 83 (1978) 1257
27. Solozhenko V.L., and Kurakevych O.O. Solid State Commun. 133 (2005) 385
28. Matar S.F. Chem. Phys. Lett. 476 (2009) 213
29. Raju S., Mohandas E., and Raghunathan V.S. J. Phys. Chem. Solids 58 (1997) 1367
30. Mattesini M., and Matar S.F. Phys. Rev. B 65 (2002) 075110
31. M. Freyss, J. Durinck, B. Dorado, Colloque 3M, Saclay, 2-3 June 1008, France, unpublished.
32. Lupei A., and Lupei V. J. Phys. C Solid state Phys. 12 (1979) 1123
33. Prodan A., and Boswell F.W. Acta Cryst. B 42 2 (1986) 141
34. Takahashi K., Fujino T., and Morss L.R. J. Solid State Chem. 105 (1993) 234
35. Van den Berghe S., Leenaers A., and Ritter C. J. Solid State Chem. 177 (2004) 2231