Correlation effects and energetics of point defects in uranium dioxide: A first principle investigation

Philosophical Magazine

Volumn 87, Issue 17, 2007, Pages 2561-2569

  Gupta, F ^a   Brillant, G ^a   Pasturel, A ^b  

^a INSTITUT DE RADIOPROTECTION ET DE SÛRETÉ NUCLÉAIRE IRSN   (France)

^b UNIVERSITÉ JOSEPH FOURIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; URANIUM DIOXIDE;

CONVENTIONAL FUNCTIONALS; FORMATION ENERGIES; GRADIENT APPROXIMATIONS;

POINT DEFECTS;

EID: 34249102935     PISSN: 14786435     EISSN: 14786443     Source Type: Journal    
DOI: 10.1080/14786430701235814     Document Type: Article

References (33)

1. J. Schoenes, Phys. Rep. 63 301 (1980).
2. J. Faber Jr, G.H. Nader and B.R. Cooper, Phys. Rev. Lett. 35 1770 (1975);
3. J. Faber Jr and B.R. Cooper, Phys. Rev. B. 14 1151 (1976).
4. C.R.A. Catlow, Proc. R. Soc. Lond. Ser. A 353 533 (1977).
5. R.A. Jackson, A.D. Murray, J.H. Harding, et al., Phil. Mag. A 53 27 (1986).
6. R.A. Jackson, C.R.A. Catlow and A.D. Murray, J. Chem. Soc. Faraday Trans. II 83 1171 (1987).
7. H.J. Matzke, J. Phys. (Paris) 34 C9-317 (1973);
8. H.J. Matzke, J. Chem. Soc. Faraday Trans. II 83 1121 (1987);
9. H.J. Matzke, J. Chem. Soc. Faraday Trans. II 86 1243 (1990).
10. T. Petit, B. Morel, C. Lemaignan, et al., Phil. Mag. B 73 893 (1996).
11. J.P. Crocombette, F. Jollet, L. Thien Nga, et al., Phys. Rev. B 64 104107 (2001).
12. M. Freyss, T. Petit and J.P. Crocombette, J. Nucl. Mater. 347 44 (2005).
13. K.M. Kudin, G.E. Scuseria and R.L. Martin, Phys. Rev. Lett. 89 266402 (2002).
14. I.D. Prodan, G.E. Scuseria and R.L. Martin, Phys. Rev. B 73 45104 (2006).
15. A. Svane, W. Temmerman, Z. Szotek, et al., Int. J. Quantum Chem. 77 799 (2000).
16. S.L. Dudarev, D. Nguyen Manh and A.P. Sutton, Phil. Mag. B 75 613 (1997).
17. R. Laskowski, G.K.H. Madsen, P. Blaha, et al., Phys. Rev. B 69 140408(R) (2004).
18. G. Kresse and D. Joubert, Phys. Rev. B 59 1758 (1999).
19. G. Kresse and J. Furthmüller, Phys. Rev. B 54 11169 (1996);
20. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6 15 (1996).
21. A. Rohrbach, J. Hafner and G. Kresse, J. Phys.: Condens. Matter 15 979 (2003).
22. O. Bengone, M. Alouani, P. Blöchl, et al., Phys. Rev. B 62 16392 (2000);
23. O. Bengone, M. Alouani, P. Blöchl et al., Rev. B 49 16223 (1996).
24. J.P. Perdew and Y. Wang, Phy. Rev. B 45 13244 (1992).
25. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, et al., Phys. Rev. B 57 1505 (1998).
26. J. Schoenes, J. Chem. Soc. Faraday Trans. II 83 1205 (1987).
27. A. Kotani and T. Yamazaki, Prog. Theor. Phys. Suppl. 108 117 (1992).
28. Y. Yun, HA. Kim, HE. Kim, et al., Nucl. Eng. Technol. 37 293 (2005).
29. P. Pascal, Nouveau Traité de Chimie Minérale T. 15 (Masson, Paris, 1967).
30. M. Brooks and P. Kelly, Solid State Commun. 43 793 (1983).
31. D.G. Martin, High Temp.-High Press. 21 13 (1989).
32. B.T.M. Willis, Proc. Br. Ceram. Soc. 1 9 (1964).
33. A.D. Murray and B.T.M. Willis, J. Solid State Chem. 84 52 (1990).